Pathways | overlap_size | pathway_size | p-value (raw) | p-value |
---|---|---|---|---|
Tryptophan metabolism | 38 | 56 | 0.00924 | 0.01905 |
Xenobiotics metabolism | 35 | 52 | 0.01489 | 0.01971 |
Alanine and Aspartate Metabolism | 14 | 17 | 0.00895 | 0.01992 |
Vitamin B3 (nicotinate and nicotinamide) metabolism | 15 | 19 | 0.01355 | 0.02055 |
Valine, leucine and isoleucine degradation | 18 | 24 | 0.01648 | 0.02065 |
Histidine metabolism | 14 | 18 | 0.02124 | 0.02191 |
Pyrimidine metabolism | 24 | 35 | 0.03092 | 0.022 |
Sialic acid metabolism | 18 | 25 | 0.03083 | 0.02262 |
Drug metabolism - other enzymes | 15 | 20 | 0.02857 | 0.02282 |
Pentose phosphate pathway | 20 | 31 | 0.10281 | 0.03225 |
TCA cycle | 9 | 12 | 0.08991 | 0.03715 |
Glycine, serine, alanine and threonine metabolism | 26 | 43 | 0.15535 | 0.03869 |
Arginine and Proline Metabolism | 20 | 32 | 0.14489 | 0.0389 |
Caffeine metabolism | 8 | 11 | 0.13573 | 0.04926 |
Compound_ID | name(input_mz) | evidence_score(match_form) | MW(mz_diff) | all_possibles |
---|---|---|---|---|
C11150 | Trichloroacetate | 2 | 161.9042 | |
164.908500 | M(Cl37)+H[1+] | -0.000200 | ||
164.908500 | M(S34)+H[1+] | 0.001200 | ||
C00386 | Carnosine; Nalpha-(beta-alanyl)-L-histidine | 2 | 226.1066 | |
295.101000 | M+HCOONa[1+] | -0.000300 | ||
143.153700 | M-HCOOK+H[1+] | 0.001100 | ||
295.101100 | M+HCOONa[1+] | -0.000200 | ||
C05130 | Imidazole-4-acetaldehyde; Imidazole acetaldehyde | 3 | 110.048 | |
149.011500 | M+K[1+] | 0.000700 | ||
149.011600 | M+K[1+] | 0.000800 | ||
129.065500 | M+H2O+H[1+] | -0.000400 | ||
129.065300 | M+H2O+H[1+] | -0.000600 | ||
C14852 | Benzo[a]pyrene-7,8-diol; Benzo[a]pyrene-7,8-dihydrodiol | 4 | 286.0994 | |
241.101000 | M-HCOOH+H[1+] | -0.000300 | ||
144.056800 | M+2H[2+] | -0.000200 | ||
241.101500 | M-HCOOH+H[1+] | 0.000200 | ||
C16614 | 6-Methylmercaptopurine | 7 | 166.0313 | |
189.019700 | M+Na[1+] | -0.000900 | ||
169.035100 | M(S34)+H[1+] | 0.000700 | ||
169.034900 | M(S34)+H[1+] | 0.000500 | ||
169.034900 | M(Cl37)+H[1+] | -0.000900 | ||
169.035000 | M(Cl37)+H[1+] | -0.000800 | ||
169.035100 | M(Cl37)+H[1+] | -0.000700 | ||
169.035000 | M(S34)+H[1+] | 0.000600 | ||
150.013100 | M-NH3+H[1+] | 0.001000 | ||
131.018500 | M-H4O2+H[1+] | 0.001100 | ||
C05638 | 5-Hydroxykynurenamine | 5 | 180.0899 | C05636, C05638 |
137.107100 | M-CO2+H[1+] | -0.000300 | ||
203.081200 | M+Na[1+] | 0.002000 | ||
239.057700 | M+NaCl[1+] | 0.001900 | ||
137.106800 | M-CO2+H[1+] | -0.000600 | ||
CE1918 | 5-hydroxytryptophol | 8 | 177.079 | |
132.080300 | M-HCOOH+H[1+] | -0.000600 | ||
200.067700 | M+Na[1+] | -0.000600 | ||
179.089600 | M(C13)+H[1+] | -0.000100 | ||
142.064800 | M-H4O2+H[1+] | -0.000300 | ||
160.075300 | M-H2O+H[1+] | -0.000400 | ||
C00398 | Tryptamine; 3-(2-Aminoethyl)indole | 3 | 160.1 | |
144.080400 | M-NH3+H[1+] | -0.000400 | ||
162.111600 | M(C13)+H[1+] | 0.000900 | ||
C01996 | Acetylcholine; O-Acetylcholine | 6 | 146.1181 | |
205.085100 | M+NaCl[1+] | 0.001100 | ||
146.117000 | M[1+] | -0.001100 | ||
146.117100 | M[1+] | -0.001000 | ||
C16365 | 5-Acetylamino-6-formylamino-3-methyluracil; AFMU | 8 | 226.0702 | |
228.082100 | M(C13)+H[1+] | 0.001200 | ||
227.078700 | M+H[1+] | 0.001200 | ||
159.091100 | M-HCOONa+H[1+] | 0.001000 | ||
C04582 | S-Methyl-5-thio-D-ribulose 1-phosphate | 2 | 260.012 | C04582, C04188 |
329.003900 | M+HCOONa[1+] | -0.002800 | ||
215.015500 | M-HCOOH+H[1+] | 0.001600 | ||
215.015700 | M-HCOOH+H[1+] | 0.001800 | ||
C00114 | Choline; Bilineurine | 8 | 104.1075 | |
143.070100 | M+K[1+] | -0.000200 | ||
163.074600 | M+NaCl[1+] | 0.001200 | ||
104.106500 | M[1+] | -0.001000 | ||
143.070000 | M+K[1+] | -0.000300 | ||
C01225 | sn-glycero-3-Phospho-1-inositol; 1-(sn-glycero-3-Phospho)-1D-myo-inositol | 2 | 334.0665 | |
263.055300 | M-C3H4O2+H[1+] | 0.002600 | ||
337.073800 | M(Cl37)+H[1+] | 0.002800 | ||
C16618 | 6-Thioxanthine 5'-monophosphate | 20 | 380.0192 | |
381.024600 | M+H[1+] | -0.001900 | ||
353.034600 | M-CO+H[1+] | 0.003100 | ||
381.024700 | M+H[1+] | -0.001800 | ||
438.983600 | M+NaCl[1+] | -0.001500 | ||
449.011900 | M+HCOONa[1+] | -0.002000 | ||
403.006800 | M+Na[1+] | -0.001700 | ||
382.028100 | M(C13)+H[1+] | -0.001800 | ||
191.017300 | M+2H[2+] | 0.000400 | ||
297.068000 | M-HCOOK+H[1+] | 0.002800 | ||
403.006500 | M+Na[1+] | -0.002000 | ||
418.980700 | M+K[1+] | -0.001300 | ||
438.983400 | M+NaCl[1+] | -0.001700 | ||
337.035200 | M-CO2+H[1+] | -0.001500 | ||
C16608 | Demethylcitalopram | 3 | 310.1481 | |
313.154500 | M(Cl37)+H[1+] | 0.001900 | ||
293.142800 | M-H2O+H[1+] | -0.002000 | ||
275.133400 | M-H4O2+H[1+] | -0.000800 | ||
C15587 | Purine | 4 | 120.0436 | |
143.033600 | M+Na[1+] | 0.000700 | ||
189.036400 | M+HCOONa[1+] | -0.001900 | ||
CE6205 | 5-methoxytryptophol | 2 | 191.0946 | |
120.080300 | M-C3H4O2+H[1+] | -0.000500 | ||
174.091100 | M-H2O+H[1+] | -0.000200 | ||
C00077 | L-Ornithine; (S)-2,5-Diaminovaleric acid; (S)-2,5-Diaminopentanoic acid; (S)-2,5-Diaminopentanoate | 9 | 132.0899 | |
133.096600 | M+H[1+] | -0.000600 | ||
155.078400 | M+Na[1+] | -0.000800 | ||
116.070000 | M-NH3+H[1+] | -0.000700 | ||
C00671 | (S)-3-Methyl-2-oxopentanoic acid | 18 | 130.063 | C00233, C03465, C00671 |
153.051800 | M+Na[1+] | -0.000500 | ||
130.064300 | M[1+] | 0.001300 | ||
131.070100 | M+H[1+] | -0.000200 | ||
103.075100 | M-CO+H[1+] | -0.000200 | ||
103.074900 | M-CO+H[1+] | -0.000400 | ||
85.064500 | M-HCOOH+H[1+] | -0.000400 | ||
95.048800 | M-H4O2+H[1+] | -0.000300 | ||
87.080100 | M-CO2+H[1+] | -0.000400 | ||
113.059500 | M-H2O+H[1+] | -0.000200 | ||
C04874 | 2-Amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine; Dihydroneopterin | 3 | 255.0968 | |
258.099900 | M(S34)+H[1+] | 0.000000 | ||
258.099900 | M(Cl37)+H[1+] | -0.001400 | ||
239.075300 | M-NH3+H[1+] | -0.002300 | ||
C00026 | 2-Oxoglutarate; Oxoglutaric acid; 2-Ketoglutaric acid; alpha-Ketoglutaric acid | 9 | 146.0215 | |
147.028400 | M+H[1+] | -0.000400 | ||
129.017800 | M-H2O+H[1+] | -0.000400 | ||
215.015500 | M+HCOONa[1+] | -0.000700 | ||
230.989500 | M+HCOOK[1+] | -0.000600 | ||
215.015700 | M+HCOONa[1+] | -0.000500 | ||
103.038600 | M-CO2+H[1+] | -0.000400 | ||
147.028500 | M+H[1+] | -0.000300 | ||
129.018000 | M-H2O+H[1+] | -0.000200 | ||
C04646 | 6-Thioinosine 5'-monophosphate; 9-(5-Phospho-1-ribofuranosyl)-6-mercaptopurine | 4 | 364.0243 | |
367.029900 | M(S34)+H[1+] | 0.002500 | ||
367.029900 | M(Cl37)+H[1+] | 0.001100 | ||
297.044900 | M-HCOONa+H[1+] | 0.000700 | ||
337.035200 | M-CO+H[1+] | -0.001400 | ||
C00942 | 3',5'-Cyclic GMP; Guanosine 3',5'-cyclic monophosphate; Guanosine 3',5'-cyclic phosphate; Cyclic GMP; cGMP | 2 | 345.0474 | |
404.010100 | M+NaCl[1+] | -0.003200 | ||
278.069700 | M-HCOONa+H[1+] | 0.002400 | ||
C16634 | 5-Fluorouridine monophosphate | 3 | 342.0264 | |
275.047600 | M-HCOONa+H[1+] | 0.001300 | ||
361.047300 | M+H2O+H[1+] | 0.003000 | ||
299.042300 | M-CO2+H[1+] | -0.001600 | ||
C12739 | 5'-Deoxy-5-fluorouridine | 5 | 246.0652 | C12739, C11736 |
203.081200 | M-CO2+H[1+] | -0.001500 | ||
135.031600 | M+H+Na[2+] | 0.000700 | ||
229.060900 | M-H2O+H[1+] | -0.001000 | ||
315.058300 | M+HCOONa[1+] | -0.001600 | ||
C00042 | Succinate | 4 | 118.0266 | C02170, C00042 |
141.015200 | M+Na[1+] | -0.000700 | ||
137.045300 | M+H2O+H[1+] | 0.000800 | ||
C03150 | N-Ribosylnicotinamide; 1-(beta-D-Ribofuranosyl)nicotinamide | 2 | 255.0981 | |
220.085300 | M-H4O2+H[1+] | 0.001100 | ||
258.099900 | M(S34)+H[1+] | -0.001300 | ||
CE0520 | (R)-glycerol 1-acetate | 3 | 134.0579 | C01801, CE0520 |
219.025500 | M+HCOOK[1+] | -0.001000 | ||
203.051700 | M+HCOONa[1+] | -0.000900 | ||
107.069700 | M-CO+H[1+] | -0.000500 | ||
203.052100 | M+HCOONa[1+] | -0.000500 | ||
203.052200 | M+HCOONa[1+] | -0.000400 | ||
C00442 | alpha-D-Ribose 1-phosphate | 2 | 230.0191 | |
163.038600 | M-HCOONa+H[1+] | -0.000400 | ||
163.038300 | M-HCOONa+H[1+] | -0.000700 | ||
163.038700 | M-HCOONa+H[1+] | -0.000300 | ||
203.031700 | M-CO+H[1+] | 0.000300 | ||
163.038800 | M-HCOONa+H[1+] | -0.000200 | ||
C03824 | 2-Aminomuconate semialdehyde; 2-Aminomuconate 6-semialdehyde | 4 | 141.0426 | |
160.059800 | M+H2O+H[1+] | -0.000700 | ||
160.059700 | M+H2O+H[1+] | -0.000800 | ||
114.054700 | M-CO+H[1+] | -0.000200 | ||
143.053400 | M(C13)+H[1+] | 0.000100 | ||
C00620 | alpha-D-Ribose 1-phosphate | 2 | 230.0192 | C01101, C00231, C00117, C00199, C00620, C03736 |
163.038300 | M-HCOONa+H[1+] | -0.000800 | ||
203.031700 | M-CO+H[1+] | 0.000200 | ||
163.038800 | M-HCOONa+H[1+] | -0.000300 | ||
163.038700 | M-HCOONa+H[1+] | -0.000400 | ||
163.038600 | M-HCOONa+H[1+] | -0.000500 | ||
C14873 | 4 | 165.9936 | ||
168.997300 | M(Cl37)+H[1+] | -0.000800 | ||
168.995200 | M(S34)+H[1+] | -0.001500 | ||
168.997300 | M(S34)+H[1+] | 0.000600 | ||
204.956300 | M+K[1+] | -0.000100 | ||
C14798 | 3 | 307.0878 | C14797, C14796, C14798 | |
240.108600 | M-HCOONa+H[1+] | 0.000900 | ||
236.072700 | M-C3H4O2+H[1+] | -0.001300 | ||
262.090400 | M-HCOOH+H[1+] | 0.000700 | ||
C00299 | Uridine | 10 | 244.0695 | |
245.077100 | M+H[1+] | 0.000300 | ||
217.081400 | M-CO+H[1+] | -0.000400 | ||
267.058000 | M+Na[1+] | -0.000800 | ||
263.087800 | M+H2O+H[1+] | 0.000400 | ||
C00074 | Phosphoenolpyruvate; Phosphoenolpyruvic acid; PEP | 4 | 167.9824 | |
85.028100 | M-HCOOK+H[1+] | -0.000300 | ||
226.950400 | M+NaCl[1+] | 0.002100 | ||
132.969000 | M-H4O2+H[1+] | 0.000500 | ||
236.976200 | M+HCOONa[1+] | -0.000900 | ||
C00064 | L-Glutamine | 13 | 146.0691 | C00064, C05100 |
169.057700 | M+Na[1+] | -0.000700 | ||
149.074000 | M(Cl37)+H[1+] | 0.000400 | ||
130.049600 | M-NH3+H[1+] | -0.000300 | ||
129.065500 | M-H2O+H[1+] | -0.000300 | ||
130.049300 | M-NH3+H[1+] | -0.000600 | ||
129.065300 | M-H2O+H[1+] | -0.000500 | ||
130.049400 | M-NH3+H[1+] | -0.000500 | ||
148.079300 | M(C13)+H[1+] | -0.000500 | ||
147.075800 | M+H[1+] | -0.000600 | ||
C16596 | 5-Phenyl-1,3-oxazinane-2,4-dione | 6 | 191.0582 | C16596, C05635 |
146.059700 | M-HCOOH+H[1+] | -0.000400 | ||
192.065200 | M+H[1+] | -0.000300 | ||
146.059600 | M-HCOOH+H[1+] | -0.000500 | ||
146.059800 | M-HCOOH+H[1+] | -0.000300 | ||
C14868 | S-(1,2-Dichlorovinyl)glutathione; DCVG | 2 | 401.0215 | |
439.986900 | M+K[1+] | 0.002600 | ||
C00078 | L-Tryptophan | 15 | 204.0899 | C00078, C00525 |
206.099800 | M(C13)+H[1+] | -0.000800 | ||
188.070300 | M-NH3+H[1+] | -0.000400 | ||
243.052700 | M+K[1+] | 0.000000 | ||
159.091100 | M-HCOOH+H[1+] | -0.000700 | ||
188.070000 | M-NH3+H[1+] | -0.000700 | ||
205.096600 | M+H[1+] | -0.000600 | ||
227.078700 | M+Na[1+] | -0.000500 | ||
263.055300 | M+NaCl[1+] | -0.000500 | ||
C07646 | Carboxyphosphamide; Carboxycyclophosphamide | 11 | 292.0146 | |
225.033700 | M-HCOONa+H[1+] | -0.000800 | ||
293.021000 | M+H[1+] | -0.000900 | ||
275.995000 | M-NH3+H[1+] | -0.000400 | ||
247.014700 | M-HCOOH+H[1+] | -0.001800 | ||
147.013400 | M+2H[2+] | -0.001200 | ||
C00049 | L-Aspartate | 3 | 133.0375 | C00402, C00049 |
106.049500 | M-CO+H[1+] | -0.000300 | ||
88.039000 | M-HCOOH+H[1+] | -0.000400 | ||
90.054500 | M-CO2+H[1+] | -0.000500 | ||
C00119 | 5-Phospho-alpha-D-ribose 1-diphosphate; 5-Phosphoribosyl diphosphate; 5-Phosphoribosyl 1-pyrophosphate; PRPP | 2 | 389.9518 | |
318.936900 | M-C3H4O2+H[1+] | -0.001100 | ||
458.941900 | M+HCOONa[1+] | -0.004600 | ||
C06213 | N-Methyltryptamine; N-Methylindoleethylamine; 1-Methyl-2-(3-indolyl)ethylamine | 5 | 174.1157 | |
175.122700 | M+H[1+] | -0.000300 | ||
C07054 | Isoniazid | 3 | 137.0589 | |
110.070900 | M-CO+H[1+] | -0.000300 | ||
222.027200 | M+HCOOK[1+] | -0.000300 | ||
156.076200 | M+H2O+H[1+] | -0.000600 | ||
C01042 | N-Acetyl-L-aspartate | 5 | 175.0481 | |
148.059900 | M-CO+H[1+] | -0.000500 | ||
130.049600 | M-HCOOH+H[1+] | -0.000400 | ||
132.064900 | M-CO2+H[1+] | -0.000700 | ||
130.049400 | M-HCOOH+H[1+] | -0.000600 | ||
177.060300 | M(C13)+H[1+] | 0.001500 | ||
130.049300 | M-HCOOH+H[1+] | -0.000700 | ||
132.065000 | M-CO2+H[1+] | -0.000600 | ||
C01096 | Sorbitol 6-phosphate; D-Sorbitol 6-phosphate; D-Glucitol 6-phosphate | 12 | 262.0454 | |
179.089600 | M-HCOOK+H[1+] | -0.001800 | ||
195.064100 | M-HCOONa+H[1+] | -0.001200 | ||
265.052100 | M(Cl37)+H[1+] | 0.002200 | ||
217.046000 | M-HCOOH+H[1+] | -0.001300 | ||
263.055300 | M+H[1+] | 0.002600 | ||
235.055800 | M-CO+H[1+] | -0.001900 | ||
264.054300 | M(C13)+H[1+] | -0.001800 | ||
C00327 | L-Citrulline; 2-Amino-5-ureidovaleric acid; Citrulline | 13 | 175.0957 | |
159.075900 | M-NH3+H[1+] | -0.000600 | ||
176.102300 | M+H[1+] | -0.000700 | ||
158.091800 | M-H2O+H[1+] | -0.000600 | ||
214.058200 | M+K[1+] | -0.000300 | ||
198.084200 | M+Na[1+] | -0.000800 | ||
194.114600 | M+H2O+H[1+] | 0.001000 | ||
C00322 | 2-Oxoadipate; 2-Oxoadipic acid | 4 | 160.0372 | |
143.033600 | M-H2O+H[1+] | -0.000300 | ||
179.054500 | M+H2O+H[1+] | -0.000600 | ||
163.038800 | M(S34)+H[1+] | -0.001500 | ||
93.057100 | M-HCOONa+H[1+] | 0.000000 | ||
163.038700 | M(S34)+H[1+] | -0.001600 | ||
C16609 | Didemethylcitalopram | 7 | 296.1325 | |
299.137900 | M(S34)+H[1+] | 0.002300 | ||
229.154000 | M-HCOONa+H[1+] | 0.001600 | ||
149.074000 | M+2H[2+] | 0.000500 | ||
299.136900 | M(Cl37)+H[1+] | -0.000100 | ||
299.137800 | M(Cl37)+H[1+] | 0.000800 | ||
299.137800 | M(S34)+H[1+] | 0.002200 | ||
299.136900 | M(S34)+H[1+] | 0.001300 | ||
299.137900 | M(Cl37)+H[1+] | 0.000900 | ||
315.149000 | M+H2O+H[1+] | -0.001400 | ||
C05422 | Dehydroascorbate | 8 | 174.0164 | C00417, C00425, C05422 |
193.034000 | M+H2O+H[1+] | -0.000300 | ||
175.023400 | M+H[1+] | -0.000300 | ||
147.028400 | M-CO+H[1+] | -0.000300 | ||
129.018000 | M-HCOOH+H[1+] | -0.000300 | ||
147.028500 | M-CO+H[1+] | -0.000200 | ||
129.017800 | M-HCOOH+H[1+] | -0.000500 | ||
C05645 | 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoate | 4 | 223.0481 | |
180.065100 | M-CO2+H[1+] | -0.000500 | ||
225.059700 | M(C13)+H[1+] | 0.000900 | ||
188.034700 | M-H4O2+H[1+] | 0.000500 | ||
C02470 | Xanthurenic acid; Xanthurenate | 4 | 205.0375 | |
188.034700 | M-H2O+H[1+] | 0.000500 | ||
207.049800 | M(C13)+H[1+] | 0.001600 | ||
189.019700 | M-NH3+H[1+] | 0.001400 | ||
CE2122 | methyl indole-3-acetate | 13 | 189.079 | |
212.067000 | M+Na[1+] | -0.001300 | ||
118.064900 | M-C3H4O2+H[1+] | -0.000300 | ||
144.080400 | M-HCOOH+H[1+] | -0.000500 | ||
190.085100 | M+H[1+] | -0.001200 | ||
191.088500 | M(C13)+H[1+] | -0.001200 | ||
118.064700 | M-C3H4O2+H[1+] | -0.000500 | ||
172.074800 | M-H2O+H[1+] | -0.000900 | ||
C04043 | 3,4-Dihydroxyphenylacetaldehyde | 7 | 152.0473 | C00642, C04043 |
109.064500 | M-CO2+H[1+] | -0.000300 | ||
88.021300 | M+H+Na[2+] | -0.000600 | ||
107.048900 | M-HCOOH+H[1+] | -0.000300 | ||
154.058100 | M(C13)+H[1+] | 0.000100 | ||
135.043700 | M-H2O+H[1+] | -0.000300 | ||
C09642 | (-)-Salsolinol; 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (S)-; Salsolinol | 2 | 179.0946 | |
144.080400 | M-H4O2+H[1+] | -0.000300 | ||
163.074600 | M-NH3+H[1+] | -0.000800 | ||
C00311 | Isocitrate | 13 | 192.027 | C00158, C00311 |
230.989500 | M+K[1+] | -0.000300 | ||
175.023400 | M-H2O+H[1+] | -0.000300 | ||
193.034000 | M+H[1+] | -0.000300 | ||
250.991800 | M+NaCl[1+] | -0.001100 | ||
215.015500 | M+Na[1+] | -0.000800 | ||
215.015700 | M+Na[1+] | -0.000600 | ||
147.028500 | M-HCOOH+H[1+] | -0.000400 | ||
147.028400 | M-HCOOH+H[1+] | -0.000500 | ||
C00390 | Ubiquinol; QH2; CoQH2 | 11 | 320.1988 | |
321.209000 | M+H[1+] | 0.003000 | ||
320.196600 | M[1+] | -0.002200 | ||
249.184100 | M-C3H4O2+H[1+] | -0.000800 | ||
C05580 | 3,4-Dihydroxymandelate | 8 | 184.0372 | |
167.033600 | M-H2O+H[1+] | -0.000300 | ||
185.044100 | M+H[1+] | -0.000400 | ||
139.038200 | M-HCOOH+H[1+] | -0.000900 | ||
117.057000 | M-HCOONa+H[1+] | -0.000100 | ||
C14040 | 1-Nitronaphthalene | 5 | 173.0477 | |
146.059800 | M-CO+H[1+] | -0.000200 | ||
130.064300 | M-CO2+H[1+] | -0.000900 | ||
130.064800 | M-CO2+H[1+] | -0.000400 | ||
146.059600 | M-CO+H[1+] | -0.000400 | ||
146.059700 | M-CO+H[1+] | -0.000300 | ||
192.065200 | M+H2O+H[1+] | -0.000400 | ||
175.057100 | M(C13)+H[1+] | -0.001300 | ||
130.064700 | M-CO2+H[1+] | -0.000500 | ||
C00672 | 2-Deoxy-D-ribose 1-phosphate | 5 | 214.0242 | C00672, C00673, C16637 |
237.012700 | M+Na[1+] | -0.000800 | ||
131.070100 | M-HCOOK+H[1+] | -0.000100 | ||
147.043700 | M-HCOONa+H[1+] | -0.000400 | ||
C05936 | N4-Acetylaminobutanal | 15 | 129.079 | |
152.067500 | M+Na[1+] | -0.000800 | ||
86.096000 | M-CO2+H[1+] | -0.000500 | ||
102.091000 | M-CO+H[1+] | -0.000300 | ||
131.089100 | M(C13)+H[1+] | -0.000600 | ||
130.085700 | M+H[1+] | -0.000600 | ||
188.046500 | M+NaCl[1+] | 0.001600 | ||
130.085900 | M+H[1+] | -0.000400 | ||
148.096300 | M+H2O+H[1+] | -0.000600 | ||
113.059500 | M-NH3+H[1+] | -0.000300 | ||
148.096400 | M+H2O+H[1+] | -0.000500 | ||
148.096600 | M+H2O+H[1+] | -0.000300 | ||
C00099 | beta-Alanine | 11 | 89.0477 | C00099, C00213, C00133, C00041 |
90.054500 | M+H[1+] | -0.000500 | ||
148.014300 | M+NaCl[1+] | 0.000700 | ||
112.036500 | M+Na[1+] | -0.000500 | ||
91.058000 | M(C13)+H[1+] | -0.000400 | ||
C00637 | Indole-3-acetaldehyde | 15 | 159.0684 | C00637, C14789 |
159.069600 | M[1+] | 0.001200 | ||
160.075300 | M+H[1+] | -0.000400 | ||
228.062800 | M+HCOONa[1+] | -0.000300 | ||
132.080300 | M-CO+H[1+] | -0.000400 | ||
161.080200 | M(C13)+H[1+] | 0.001100 | ||
161.078400 | M(C13)+H[1+] | -0.000700 | ||
142.064800 | M-H2O+H[1+] | -0.000300 | ||
159.069000 | M[1+] | 0.000600 | ||
C00270 | N-Acetylneuraminate; N-Acetylneuraminic acid; 5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid; Neu5Ac | 3 | 309.106 | |
274.091100 | M-H4O2+H[1+] | -0.001000 | ||
282.118800 | M-CO+H[1+] | 0.000500 | ||
266.121400 | M-CO2+H[1+] | -0.002100 | ||
C16362 | 3,6,8-Trimethylallantoin | 4 | 200.0909 | |
202.100200 | M(C13)+H[1+] | -0.001400 | ||
184.072500 | M-NH3+H[1+] | 0.000800 | ||
184.072400 | M-NH3+H[1+] | 0.000700 | ||
269.086900 | M+HCOONa[1+] | 0.001300 | ||
C00137 | myo-Inositol | 16 | 180.0634 | C01582, C00159, C02336, C00221, C00095, C00936, C00124, C00267, C00031, C00137, C00738 |
219.025500 | M+K[1+] | -0.000700 | ||
180.065100 | M[1+] | 0.001700 | ||
163.059600 | M-H2O+H[1+] | -0.000500 | ||
203.052100 | M+Na[1+] | -0.000600 | ||
203.051700 | M+Na[1+] | -0.001000 | ||
203.052200 | M+Na[1+] | -0.000500 | ||
181.070200 | M+H[1+] | -0.000500 | ||
C00329 | D-Glucosamine; Chitosamine; 2-Amino-2-deoxy-D-glucose | 7 | 179.0794 | |
134.080500 | M-HCOOH+H[1+] | -0.000800 | ||
180.087800 | M+H[1+] | 0.001100 | ||
163.059600 | M-NH3+H[1+] | -0.000600 | ||
134.082400 | M-HCOOH+H[1+] | 0.001100 | ||
C05840 | Iminoaspartate | 4 | 131.0219 | C02362, C05840 |
215.988900 | M+HCOOK[1+] | -0.001600 | ||
133.033900 | M(C13)+H[1+] | 0.001300 | ||
88.039000 | M-CO2+H[1+] | -0.000400 | ||
C00645 | N-Acetyl-D-mannosamine | 10 | 221.0899 | C00140, C01132, C00645 |
244.078400 | M+Na[1+] | -0.000800 | ||
240.108600 | M+H2O+H[1+] | 0.000800 | ||
224.096600 | M(Cl37)+H[1+] | 0.002200 | ||
221.091900 | M[1+] | 0.002000 | ||
221.091700 | M[1+] | 0.001800 | ||
C14790 | 14 | 143.0735 | ||
145.083700 | M(C13)+H[1+] | -0.000500 | ||
212.067000 | M+HCOONa[1+] | -0.001200 | ||
143.072600 | M[1+] | -0.000900 | ||
144.080400 | M+H[1+] | -0.000400 | ||
127.053900 | M-NH3+H[1+] | -0.000400 | ||
C00881 | Deoxycytidine; 2'-Deoxycytidine | 5 | 227.0906 | |
230.095100 | M(S34)+H[1+] | 0.001400 | ||
230.095100 | M(Cl37)+H[1+] | 0.000000 | ||
156.076200 | M-C3H4O2+H[1+] | -0.000600 | ||
77.038400 | M(C13)+3H[3+] | -0.000100 | ||
115.054000 | M(C13)+2H[2+] | -0.000300 | ||
C00429 | 5,6-Dihydrouracil; 2,4(1H,3H)-Pyrimidinedione, dihydro-; Dihydrouracile; Dihydrouracil; 5,6-Dihydro-2,4-dihydroxypyrimidine; Hydrouracil | 3 | 114.0429 | |
153.004500 | M+K[1+] | -0.001200 | ||
133.060200 | M+H2O+H[1+] | -0.000600 | ||
C00268 | Dihydrobiopterin; 6,7-Dihydrobiopterin; Quinoid-dihydrobiopterin; (6R)-6-(L-erythro-1,2-Dihydroxypropyl)-7,8-dihydro-6H-pterin | 11 | 239.1018 | |
262.090400 | M+Na[1+] | -0.000700 | ||
242.107300 | M(Cl37)+H[1+] | 0.001000 | ||
240.108600 | M+H[1+] | -0.000500 | ||
278.064300 | M+K[1+] | -0.000300 | ||
C14860 | 3 | 129.9588 | ||
168.920500 | M+K[1+] | -0.001100 | ||
148.975200 | M+H2O+H[1+] | -0.001500 | ||
C05841 | Nicotinate D-ribonucleoside | 2 | 256.0821 | |
185.067900 | M-C3H4O2+H[1+] | -0.000400 | ||
315.050300 | M+NaCl[1+] | 0.002300 | ||
C14099 | 2-Naphthaldehyde | 2 | 156.0575 | C14090, C14099 |
139.054200 | M-H2O+H[1+] | 0.000000 | ||
139.055300 | M-H2O+H[1+] | 0.001100 | ||
215.022500 | M+NaCl[1+] | -0.000900 | ||
C00188 | L-Threonine | 10 | 119.0582 | C05519, C00188 |
142.046900 | M+Na[1+] | -0.000600 | ||
120.065000 | M+H[1+] | -0.000500 | ||
103.038600 | M-NH3+H[1+] | -0.000400 | ||
102.054600 | M-H2O+H[1+] | -0.000300 | ||
CE5068 | 2-methylglutaconic acid | 5 | 142.0266 | |
143.033600 | M+H[1+] | -0.000300 | ||
C06373 | beta-D-Gal-(1->4)-D-Glc | 6 | 342.1162 | C05400, C05402, C01083, C00897, C00243, C00089, C00185, C01235, C06373, C00252, C00208 |
275.133400 | M-HCOONa+H[1+] | -0.002700 | ||
411.108700 | M+HCOONa[1+] | -0.002200 | ||
365.104600 | M+Na[1+] | -0.000900 | ||
297.118000 | M-HCOOH+H[1+] | -0.000100 | ||
C00906 | 5,6-Dihydrothymine; Dihydrothymine; 5,6-Dihydro-5-methyluracil | 11 | 128.0586 | |
151.047200 | M+Na[1+] | -0.000700 | ||
129.065300 | M+H[1+] | -0.000600 | ||
167.021500 | M+K[1+] | 0.000100 | ||
147.075800 | M+H2O+H[1+] | -0.000700 | ||
129.065500 | M+H[1+] | -0.000400 | ||
C00065 | L-Serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-alanine; Serine | 9 | 105.0426 | |
106.049500 | M+H[1+] | -0.000400 | ||
88.039000 | M-H2O+H[1+] | -0.000300 | ||
128.031300 | M+Na[1+] | -0.000600 | ||
C14089 | 1-Hydroxymethylnaphthalene | 2 | 158.0732 | C14089, C02909 |
141.070900 | M-H2O+H[1+] | 0.001000 | ||
161.078400 | M(Cl37)+H[1+] | 0.000700 | ||
C14783 | 4 | 158.0368 | C14783, C02617 | |
161.040400 | M(S34)+H[1+] | 0.000500 | ||
115.054000 | M-CO2+H[1+] | -0.000300 | ||
161.040400 | M(Cl37)+H[1+] | -0.000900 | ||
131.048800 | M-CO+H[1+] | -0.000300 | ||
C05576 | 3,4-Dihydroxyphenylethyleneglycol | 7 | 170.0579 | |
135.043700 | M-H4O2+H[1+] | -0.000300 | ||
143.070100 | M-CO+H[1+] | -0.000100 | ||
170.059400 | M[1+] | 0.001500 | ||
143.070000 | M-CO+H[1+] | -0.000200 | ||
C05332 | Phenethylamine; 2-Phenylethylamine; beta-Phenylethylamine; Phenylethylamine | 9 | 121.0891 | |
123.099600 | M(C13)+H[1+] | -0.000200 | ||
190.085100 | M+HCOONa[1+] | 0.001300 | ||
122.096000 | M+H[1+] | -0.000400 | ||
105.069400 | M-NH3+H[1+] | -0.000500 | ||
C01888 | Aminoacetone | 2 | 73.0528 | C05665, C01888 |
132.019400 | M+NaCl[1+] | 0.000700 | ||
142.046900 | M+HCOONa[1+] | -0.000600 | ||
C05587 | 3-Methoxytyramine | 6 | 167.0946 | C07453, C05587 |
190.085100 | M+Na[1+] | 0.001200 | ||
122.096000 | M-HCOOH+H[1+] | -0.000500 | ||
132.080300 | M-H4O2+H[1+] | -0.000400 | ||
151.074200 | M-NH3+H[1+] | -0.001200 | ||
C14787 | (1S,2R)-Naphthalene 1,2-oxide | 15 | 144.0575 | C14787, C11713, C11714, C14786 |
117.069700 | M-CO+H[1+] | -0.000100 | ||
145.064500 | M+H[1+] | -0.000300 | ||
163.074600 | M+H2O+H[1+] | -0.000800 | ||
147.062900 | M(Cl37)+H[1+] | 0.000900 | ||
144.056800 | M[1+] | -0.000700 | ||
127.053900 | M-H2O+H[1+] | -0.000300 | ||
203.022400 | M+NaCl[1+] | -0.001000 | ||
C00361 | dGDP | 8 | 427.0294 | C00361, C00054 |
360.046300 | M-HCOONa+H[1+] | -0.003000 | ||
360.046200 | M-HCOONa+H[1+] | -0.003100 | ||
427.030000 | M[1+] | 0.000600 | ||
215.022500 | M(C13)+2H[2+] | -0.001200 | ||
382.028100 | M-HCOOH+H[1+] | -0.003200 | ||
C05634 | 5-Hydroxyindoleacetaldehyde | 14 | 175.0633 | C05634, C00954 |
130.064300 | M-HCOOH+H[1+] | -0.000900 | ||
130.064700 | M-HCOOH+H[1+] | -0.000500 | ||
140.049200 | M-H4O2+H[1+] | -0.000200 | ||
104.049200 | M-C3H4O2+H[1+] | -0.000300 | ||
130.064800 | M-HCOOH+H[1+] | -0.000400 | ||
176.070100 | M+H[1+] | -0.000500 | ||
198.052100 | M+Na[1+] | -0.000500 | ||
177.073600 | M(C13)+H[1+] | -0.000400 | ||
132.080300 | M-CO2+H[1+] | -0.000500 | ||
C16360 | 3 | 196.0596 | C16360, C16356 | |
265.052100 | M+HCOONa[1+] | -0.002200 | ||
151.061200 | M-HCOOH+H[1+] | -0.000300 | ||
179.054500 | M-H2O+H[1+] | -0.001800 | ||
C00508 | L-Ribulose | 9 | 150.0528 | C00309, C00181, C00121, C00508, C00259 |
151.061200 | M+H[1+] | 0.001100 | ||
173.041400 | M+Na[1+] | -0.000700 | ||
107.069700 | M-CO2+H[1+] | -0.000600 | ||
CE2186 | 4-methoxy-17beta-estradiol | 3 | 302.1882 | CE2183, CE2182, CE2186 |
267.174600 | M-H4O2+H[1+] | 0.000300 | ||
286.168100 | M-NH3+H[1+] | -0.000900 | ||
321.209000 | M+H2O+H[1+] | 0.002900 | ||
C03012 | Naphthalene-1,2-diol | 5 | 160.0524 | C14785, C03012 |
125.038500 | M-H4O2+H[1+] | 0.000000 | ||
125.038600 | M-H4O2+H[1+] | 0.000100 | ||
115.054000 | M-HCOOH+H[1+] | -0.000300 | ||
179.069700 | M+H2O+H[1+] | -0.000600 | ||
89.038300 | M-C3H4O2+H[1+] | -0.000300 | ||
117.069700 | M-CO2+H[1+] | -0.000200 | ||
C00279 | D-Erythrose 4-phosphate | 6 | 200.0086 | |
222.997000 | M+Na[1+] | -0.000900 | ||
219.025500 | M+H2O+H[1+] | -0.001000 | ||
258.972200 | M+NaCl[1+] | -0.002300 | ||
164.995300 | M-H4O2+H[1+] | 0.000600 | ||
C07294 | Methylarsonate; Methylarsonic acid | 10 | 139.9455 | |
140.952100 | M+H[1+] | -0.000700 | ||
158.963200 | M+H2O+H[1+] | -0.000200 | ||
142.947500 | M(S34)+H[1+] | -0.001100 | ||
140.951800 | M+H[1+] | -0.001000 | ||
142.947400 | M(S34)+H[1+] | -0.001200 | ||
70.980200 | M+2H[2+] | 0.000200 | ||
140.951500 | M+H[1+] | -0.001300 | ||
C00153 | Nicotinamide; Nicotinic acid amide; Niacinamide; Vitamin PP | 3 | 122.048 | |
207.017300 | M+HCOOK[1+] | 0.000700 | ||
161.011800 | M+K[1+] | 0.001000 | ||
C02305 | Phosphocreatine; N-Phosphocreatine; Creatine phosphate | 3 | 211.0358 | |
107.027700 | M(C13)+2H[2+] | 0.000800 | ||
144.056800 | M-HCOONa+H[1+] | 0.001100 | ||
194.031900 | M-H2O+H[1+] | -0.000600 | ||
C07490 | Trichloroethanol; 2,2,2-Trichloroethanol | 2 | 147.9249 | |
216.921700 | M+HCOONa[1+] | 0.002100 | ||
232.895600 | M+HCOOK[1+] | 0.002100 | ||
C16014 | cis-Stilbene oxide | 2 | 196.0888 | |
265.086100 | M+HCOONa[1+] | 0.002600 | ||
255.052600 | M+NaCl[1+] | -0.002100 | ||
C05639 | 4,6-Dihydroxyquinoline | 6 | 161.0477 | C05639, C05637 |
118.064700 | M-CO2+H[1+] | -0.000500 | ||
144.044200 | M-H2O+H[1+] | -0.000200 | ||
134.059700 | M-CO+H[1+] | -0.000300 | ||
118.064900 | M-CO2+H[1+] | -0.000300 | ||
180.065100 | M+H2O+H[1+] | -0.000500 | ||
163.059600 | M(C13)+H[1+] | 0.001200 | ||
thbpt4acam | Tetrahydrobiopterin-4a-carbinolamine | 2 | 257.1124 | |
130.064300 | M(C13)+2H[2+] | -0.000900 | ||
240.108600 | M-H2O+H[1+] | -0.000500 | ||
130.064700 | M(C13)+2H[2+] | -0.000500 | ||
130.064800 | M(C13)+2H[2+] | -0.000400 | ||
C05145 | 3-Aminoisobutyric acid | 11 | 103.0633 | C05145, C03284, C01026 |
104.070200 | M+H[1+] | -0.000400 | ||
162.030000 | M+NaCl[1+] | 0.000800 | ||
104.070300 | M+H[1+] | -0.000300 | ||
86.059700 | M-H2O+H[1+] | -0.000300 | ||
60.080400 | M-CO2+H[1+] | -0.000400 | ||
126.052100 | M+Na[1+] | -0.000500 | ||
C11149 | 6 | 127.9432 | ||
166.905500 | M+K[1+] | -0.000500 | ||
82.944500 | M-HCOOH+H[1+] | -0.000600 | ||
150.931600 | M+Na[1+] | -0.000900 | ||
82.944400 | M-HCOOH+H[1+] | -0.000700 | ||
C05403 | 3-Ketolactose | 4 | 340.1006 | |
269.086900 | M-C3H4O2+H[1+] | 0.000100 | ||
297.118000 | M-CO2+H[1+] | -0.000100 | ||
295.101000 | M-HCOOH+H[1+] | -0.001500 | ||
295.101100 | M-HCOOH+H[1+] | -0.001400 | ||
257.146400 | M-HCOOK+H[1+] | -0.000200 | ||
C00319 | Sphingosine; Sphingenine; Sphingoid; Sphing-4-enine | 7 | 299.2824 | |
318.298000 | M+H2O+H[1+] | -0.002300 | ||
368.277500 | M+HCOONa[1+] | 0.000400 | ||
282.277600 | M-H2O+H[1+] | -0.001500 | ||
302.285600 | M(S34)+H[1+] | 0.000100 | ||
272.293800 | M-CO+H[1+] | -0.000900 | ||
264.267700 | M-H4O2+H[1+] | -0.000800 | ||
302.285600 | M(Cl37)+H[1+] | -0.001300 | ||
C06212 | N-Methylserotonin | 4 | 190.1106 | |
174.091100 | M-NH3+H[1+] | -0.000300 | ||
163.122800 | M-CO+H[1+] | -0.000100 | ||
192.122700 | M(C13)+H[1+] | 0.001400 | ||
C00940 | 2-Oxoglutaramate; 2-Oxoglutaramic acid | 4 | 145.0375 | |
129.018000 | M-NH3+H[1+] | -0.000300 | ||
129.017800 | M-NH3+H[1+] | -0.000500 | ||
148.039100 | M(S34)+H[1+] | -0.001500 | ||
102.054600 | M-CO2+H[1+] | -0.000400 | ||
148.042200 | M(Cl37)+H[1+] | 0.000200 | ||
C00331 | Indolepyruvate; Indolepyruvic acid; (Indol-3-yl)pyruvate; Indole-3-pyruvate; 3-(Indol-3-yl)pyruvate | 4 | 203.0582 | |
132.044000 | M-C3H4O2+H[1+] | -0.000400 | ||
176.070100 | M-CO+H[1+] | -0.000400 | ||
103.038600 | M(C13)+2H[2+] | 0.000500 | ||
132.044100 | M-C3H4O2+H[1+] | -0.000300 | ||
160.075300 | M-CO2+H[1+] | -0.000400 | ||
C00643 | 5-Hydroxy-L-tryptophan | 12 | 220.0848 | |
239.105000 | M+H2O+H[1+] | 0.002300 | ||
221.091700 | M+H[1+] | -0.000400 | ||
221.091900 | M+H[1+] | -0.000200 | ||
203.081200 | M-H2O+H[1+] | -0.000300 | ||
220.085300 | M[1+] | 0.000500 | ||
C00257 | D-Gluconic acid; D-Gluconate; D-gluco-Hexonic acid | 3 | 196.0583 | |
151.061200 | M-HCOOH+H[1+] | 0.001000 | ||
179.054500 | M-H2O+H[1+] | -0.000500 | ||
265.052100 | M+HCOONa[1+] | -0.000900 | ||
CE4890 | N-methylsalsolinol | 7 | 193.1103 | CE4890, C09640 |
194.117000 | M+H[1+] | -0.000600 | ||
252.076900 | M+NaCl[1+] | 0.000700 | ||
194.117100 | M+H[1+] | -0.000500 | ||
122.096000 | M-C3H4O2+H[1+] | -0.000500 | ||
C00655 | Xanthosine 5'-phosphate; Xanthylic acid; XMP; (9-D-Ribosylxanthine)-5'-phosphate | 3 | 364.042 | |
403.006500 | M+K[1+] | 0.001700 | ||
449.011900 | M+HCOOK[1+] | 0.001300 | ||
403.006800 | M+K[1+] | 0.002000 | ||
C00179 | Agmatine; (4-Aminobutyl) guanidine | 6 | 130.1218 | |
189.086300 | M+NaCl[1+] | -0.001400 | ||
130.122400 | M[1+] | 0.000600 | ||
C01419 | Cys-Gly; L-Cysteinylglycine | 2 | 178.0412 | |
107.028100 | M-C3H4O2+H[1+] | 0.000700 | ||
107.027700 | M-C3H4O2+H[1+] | 0.000300 | ||
263.007500 | M+HCOOK[1+] | -0.002300 | ||
107.028200 | M-C3H4O2+H[1+] | 0.000800 | ||
C05796 | Galactan | 2 | 370.1475 | C00718, C05796 |
455.117300 | M+HCOOK[1+] | 0.001200 | ||
343.159700 | M-CO+H[1+] | -0.000100 | ||
C04281 | L-1-Pyrroline-3-hydroxy-5-carboxylate; 3-Hydroxy-L-1-pyrroline-5-carboxylate; (3R,5S)-1-Pyrroline-3-hydroxy-5-carboxylate | 8 | 129.0426 | |
148.059900 | M+H2O+H[1+] | -0.000600 | ||
86.059700 | M-CO2+H[1+] | -0.000400 | ||
130.049400 | M+H[1+] | -0.000500 | ||
130.049300 | M+H[1+] | -0.000600 | ||
102.054600 | M-CO+H[1+] | -0.000300 | ||
130.049600 | M+H[1+] | -0.000300 | ||
C00281 | Sedoheptulose 7-phosphate; altro-Heptulose 7-phosphate | 6 | 290.0403 | |
207.084200 | M-HCOOK+H[1+] | -0.002100 | ||
329.003900 | M+K[1+] | 0.000800 | ||
157.016900 | M+H+Na[2+] | -0.001500 | ||
219.025500 | M-C3H4O2+H[1+] | -0.001000 | ||
C03758 | Dopamine; 4-(2-Aminoethyl)-1,2-benzenediol; 4-(2-Aminoethyl)benzene-1,2-diol; 3,4-Dihydroxyphenethylamine; 2-(3,4-Dihydroxyphenyl)ethylamine | 5 | 153.079 | |
118.064900 | M-H4O2+H[1+] | -0.000200 | ||
118.064700 | M-H4O2+H[1+] | -0.000400 | ||
136.075200 | M-H2O+H[1+] | -0.000500 | ||
126.091100 | M-CO+H[1+] | -0.000200 | ||
192.042900 | M+K[1+] | 0.001100 | ||
C00135 | L-Histidine; (S)-alpha-Amino-1H-imidazole-4-propionic acid | 12 | 155.0695 | |
156.076200 | M+H[1+] | -0.000600 | ||
110.070900 | M-HCOOH+H[1+] | -0.000500 | ||
178.058000 | M+Na[1+] | -0.000800 | ||
224.062500 | M+HCOONa[1+] | -0.001700 | ||
194.031900 | M+K[1+] | -0.000400 | ||
C00116 | Glycerol; Glycerin; 1,2,3-Trihydroxypropane; 1,2,3-Propanetriol | 4 | 92.0473 | |
115.036100 | M+Na[1+] | -0.000500 | ||
161.040400 | M+HCOONa[1+] | -0.001600 | ||
C14874 | Glutathione episulfonium ion | 2 | 334.1073 | |
299.093000 | M-H4O2+H[1+] | -0.000400 | ||
318.086300 | M-NH3+H[1+] | -0.001800 | ||
C01157 | trans-4-Hydroxy-L-proline | 11 | 131.0582 | C00430, C01157, C01165 |
114.054700 | M-H2O+H[1+] | -0.000200 | ||
104.070300 | M-CO+H[1+] | -0.000200 | ||
104.070200 | M-CO+H[1+] | -0.000300 | ||
154.046900 | M+Na[1+] | -0.000600 | ||
86.059700 | M-HCOOH+H[1+] | -0.000400 | ||
132.064900 | M+H[1+] | -0.000600 | ||
132.065000 | M+H[1+] | -0.000500 | ||
C01233 | sn-glycero-3-Phosphoethanolamine; Glycerophosphoethanolamine | 6 | 215.0559 | |
188.067700 | M-CO+H[1+] | -0.000500 | ||
188.070000 | M-CO+H[1+] | 0.001800 | ||
199.037900 | M-NH3+H[1+] | 0.001200 | ||
199.038500 | M-NH3+H[1+] | 0.001800 | ||
170.059400 | M-HCOOH+H[1+] | 0.001600 | ||
132.101500 | M-HCOOK+H[1+] | -0.000400 | ||
172.074800 | M-CO2+H[1+] | 0.001400 | ||
132.101400 | M-HCOOK+H[1+] | -0.000500 | ||
198.052100 | M-H2O+H[1+] | -0.000500 | ||
C01586 | Hippurate; Hippuric acid; N-Benzoylglycine; Benzoylaminoacetic acid | 14 | 179.0582 | |
163.038800 | M-NH3+H[1+] | -0.000200 | ||
144.044200 | M-H4O2+H[1+] | -0.000100 | ||
163.038600 | M-NH3+H[1+] | -0.000400 | ||
180.065100 | M+H[1+] | -0.000400 | ||
181.068600 | M(C13)+H[1+] | -0.000300 | ||
134.059700 | M-HCOOH+H[1+] | -0.000400 | ||
163.038300 | M-NH3+H[1+] | -0.000700 | ||
202.047200 | M+Na[1+] | -0.000300 | ||
181.070200 | M(C13)+H[1+] | 0.001300 | ||
136.075200 | M-CO2+H[1+] | -0.000500 | ||
163.038700 | M-NH3+H[1+] | -0.000300 | ||
C00978 | N-Acetylserotonin; N-Acetyl-5-hydroxytryptamine | 5 | 218.1055 | |
175.122700 | M-CO2+H[1+] | -0.000300 | ||
287.099900 | M+HCOONa[1+] | -0.000300 | ||
277.070800 | M+NaCl[1+] | -0.000600 | ||
220.117700 | M(C13)+H[1+] | 0.001500 | ||
C16586 | 2-Phenyl-1,3-propanediol monocarbamate | 8 | 195.0895 | |
179.069700 | M-NH3+H[1+] | -0.000600 | ||
218.080800 | M+Na[1+] | 0.002000 | ||
160.075300 | M-H4O2+H[1+] | -0.000300 | ||
197.100100 | M(C13)+H[1+] | -0.000100 | ||
264.086200 | M+HCOONa[1+] | 0.002000 | ||
C00455 | Nicotinamide D-ribonucleotide; NMN; Nicotinamide mononucleotide; Nicotinamide ribonucleotide; Nicotinamide nucleotide; beta-Nicotinamide D-ribonucleotide; beta-Nicotinamide ribonucleotide; beta-Nicotinamide mononucleotide | 8 | 334.0566 | |
337.060300 | M(S34)+H[1+] | 0.000600 | ||
299.042300 | M-H4O2+H[1+] | -0.000400 | ||
337.060300 | M(Cl37)+H[1+] | -0.000800 | ||
334.054200 | M[1+] | -0.002400 | ||
C00025 | L-Glutamate | 14 | 147.0532 | C00025, C05938 |
150.057800 | M(Cl37)+H[1+] | 0.000100 | ||
150.057900 | M(Cl37)+H[1+] | 0.000200 | ||
148.059900 | M+H[1+] | -0.000600 | ||
166.071700 | M+H2O+H[1+] | 0.000600 | ||
130.049600 | M-H2O+H[1+] | -0.000300 | ||
102.054600 | M-HCOOH+H[1+] | -0.000500 | ||
120.065000 | M-CO+H[1+] | -0.000500 | ||
130.049400 | M-H2O+H[1+] | -0.000500 | ||
104.070200 | M-CO2+H[1+] | -0.000500 | ||
130.049300 | M-H2O+H[1+] | -0.000600 | ||
104.070300 | M-CO2+H[1+] | -0.000400 | ||
170.041800 | M+Na[1+] | -0.000700 | ||
C13747 | 1,7-Dimethylxanthine | 15 | 180.0647 | C13747, C07480 |
181.070200 | M+H[1+] | -0.001800 | ||
219.025500 | M+K[1+] | -0.002000 | ||
180.065100 | M[1+] | 0.000400 | ||
203.052200 | M+Na[1+] | -0.001800 | ||
203.052100 | M+Na[1+] | -0.001900 | ||
C16615 | 6-Methylthiopurine 5'-monophosphate ribonucleotide; 6-Methylthioinosine-5'-monophosphate | 3 | 378.0399 | |
343.024300 | M-H4O2+H[1+] | -0.001700 | ||
417.001500 | M+K[1+] | -0.001200 | ||
C00355 | 3,4-Dihydroxy-L-phenylalanine; L-Dopa; 3-Hydroxy-L-tyrosine; L-beta-(3,4-Dihydroxyphenyl)alanine; Levodopa; Dihydroxy-L-phenylalanine | 2 | 197.0688 | |
181.048800 | M-NH3+H[1+] | -0.000800 | ||
180.065100 | M-H2O+H[1+] | -0.000400 | ||
181.049100 | M-NH3+H[1+] | -0.000500 | ||
C02218 | 2-Aminoacrylate; Dehydroalanine | 6 | 87.032 | |
88.039000 | M+H[1+] | -0.000300 | ||
106.049500 | M+H2O+H[1+] | -0.000400 | ||
C00526 | Deoxyuridine; 2-Deoxyuridine; 2'-Deoxyuridine | 3 | 228.0746 | |
247.091800 | M+H2O+H[1+] | -0.000700 | ||
297.068000 | M+HCOONa[1+] | -0.001300 | ||
145.121500 | M-HCOOK+H[1+] | 0.000900 | ||
C00019 | S-Adenosyl-L-methionine; S-Adenosylmethionine; AdoMet; SAM | 2 | 398.1372 | |
211.068200 | M+H+Na[2+] | 0.001300 | ||
C14800 | 1-Nitronaphthalene-5,6-oxide | 7 | 189.0426 | C14802, C01717, C14800 |
144.044200 | M-HCOOH+H[1+] | -0.000300 | ||
190.049500 | M+H[1+] | -0.000400 | ||
146.059700 | M-CO2+H[1+] | -0.000400 | ||
146.059600 | M-CO2+H[1+] | -0.000500 | ||
146.059800 | M-CO2+H[1+] | -0.000300 | ||
C00062 | L-Arginine; (S)-2-Amino-5-guanidinovaleric acid | 14 | 174.1117 | |
197.100100 | M+Na[1+] | -0.000900 | ||
175.118200 | M+H[1+] | -0.000800 | ||
175.118300 | M+H[1+] | -0.000700 | ||
213.074100 | M+K[1+] | -0.000400 | ||
193.130400 | M+H2O+H[1+] | 0.000800 | ||
176.121700 | M(C13)+H[1+] | -0.000700 | ||
158.091800 | M-NH3+H[1+] | -0.000700 | ||
C14851 | Benzo[a]pyrene-4,5-oxide | 4 | 268.0888 | C14849, C14851, C14850, C14556 |
225.108300 | M-CO2+H[1+] | 0.002000 | ||
241.101500 | M-CO+H[1+] | 0.000400 | ||
223.092500 | M-HCOOH+H[1+] | 0.001800 | ||
241.101000 | M-CO+H[1+] | -0.000100 | ||
271.089300 | M(S34)+H[1+] | -0.002600 | ||
C00183 | L-Valine | 15 | 117.079 | C00719, C00183 |
140.067500 | M+Na[1+] | -0.000800 | ||
72.080400 | M-HCOOH+H[1+] | -0.000500 | ||
118.085800 | M+H[1+] | -0.000500 | ||
202.047200 | M+HCOOK[1+] | -0.000400 | ||
119.089100 | M(C13)+H[1+] | -0.000600 | ||
119.089200 | M(C13)+H[1+] | -0.000500 | ||
118.085600 | M+H[1+] | -0.000700 | ||
156.041400 | M+K[1+] | -0.000400 | ||
100.075400 | M-H2O+H[1+] | -0.000300 | ||
C04692 | Peptide 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine; 2-[3-Carboxy-3-(methylammonio)propyl]-L-histidine; EF-2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine; Elongation factor 2 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine | 4 | 271.1406 | |
290.159500 | M+H2O+H[1+] | 0.001000 | ||
255.121500 | M-NH3+H[1+] | 0.000100 | ||
226.141000 | M-HCOOH+H[1+] | -0.001500 | ||
244.154100 | M-CO+H[1+] | 0.001200 | ||
C05584 | 3-Methoxy-4-hydroxymandelate; Vanillylmandelic acid | 8 | 198.0528 | |
181.049100 | M-H2O+H[1+] | -0.000400 | ||
198.052100 | M[1+] | -0.000700 | ||
163.038600 | M-H4O2+H[1+] | -0.000300 | ||
181.048800 | M-H2O+H[1+] | -0.000700 | ||
163.038800 | M-H4O2+H[1+] | -0.000100 | ||
163.038300 | M-H4O2+H[1+] | -0.000600 | ||
127.038500 | M-C3H4O2+H[1+] | -0.000500 | ||
163.038700 | M-H4O2+H[1+] | -0.000200 | ||
C04441 | Peptide 2-(3-carboxy-3-aminopropyl)-L-histidine; 2-(3-Carboxy-3-aminopropyl)-L-histidine; EF-2 2-(3-carboxy-3-aminopropyl)-L-histidine; Elongation factor 2 2-(3-carboxy-3-aminopropyl)-L-histidine | 7 | 256.1172 | |
129.065500 | M+2H[2+] | -0.000400 | ||
189.138200 | M-HCOONa+H[1+] | 0.001200 | ||
129.065300 | M+2H[2+] | -0.000600 | ||
315.081500 | M+NaCl[1+] | -0.001500 | ||
275.133400 | M+H2O+H[1+] | -0.001600 | ||
240.098600 | M-NH3+H[1+] | 0.000700 | ||
C16612 | Citalopram aldehyde | 8 | 295.1009 | |
149.059400 | M(C13)+2H[2+] | -0.000000 | ||
295.101000 | M[1+] | 0.000100 | ||
212.147100 | M-HCOOK+H[1+] | 0.000200 | ||
279.083300 | M-NH3+H[1+] | 0.001600 | ||
295.101100 | M[1+] | 0.000200 | ||
C00364 | dTMP; Thymidine 5'-phosphate; Deoxythymidine 5'-phosphate; Thymidylic acid; 5'-Thymidylic acid; Thymidine monophosphate; Deoxythymidylic acid; Thymidylate | 4 | 322.0566 | |
381.024600 | M+NaCl[1+] | 0.002100 | ||
277.060700 | M-HCOOH+H[1+] | 0.002200 | ||
277.061000 | M-HCOOH+H[1+] | 0.002500 | ||
381.024700 | M+NaCl[1+] | 0.002200 | ||
173.028300 | M+H+Na[2+] | 0.001700 | ||
173.028200 | M+H+Na[2+] | 0.001600 | ||
C00387 | Guanosine | 2 | 283.0917 | |
240.108600 | M-CO2+H[1+] | -0.000600 | ||
143.053400 | M(C13)+2H[2+] | -0.001400 | ||
C12215 | Iminoerythrose 4-phosphate; Imino-D-erythrose 4-phosphate | 5 | 199.0246 | |
172.036500 | M-CO+H[1+] | -0.000400 | ||
154.025900 | M-HCOOH+H[1+] | -0.000600 | ||
156.041400 | M-CO2+H[1+] | -0.000700 | ||
116.070000 | M-HCOOK+H[1+] | -0.000600 | ||
132.044000 | M-HCOONa+H[1+] | -0.000500 | ||
132.044100 | M-HCOONa+H[1+] | -0.000400 | ||
C02642 | 3-Ureidopropionate | 9 | 132.0535 | C00152, C02642 |
155.042100 | M+Na[1+] | -0.000700 | ||
133.060200 | M+H[1+] | -0.000600 | ||
61.039200 | M-C3H4O2+H[1+] | -0.000500 | ||
C16359 | 3 | 182.044 | C16359, C16355 | |
137.045300 | M-HCOOH+H[1+] | -0.000600 | ||
241.007600 | M+NaCl[1+] | -0.002300 | ||
166.025400 | M-NH3+H[1+] | 0.000600 | ||
C00148 | L-Proline | 15 | 115.0633 | C00148, C00763 |
116.070000 | M+H[1+] | -0.000600 | ||
134.080500 | M+H2O+H[1+] | -0.000700 | ||
70.064800 | M-HCOOH+H[1+] | -0.000400 | ||
154.025900 | M+K[1+] | -0.000200 | ||
72.080400 | M-CO2+H[1+] | -0.000400 | ||
134.082400 | M+H2O+H[1+] | 0.001200 | ||
117.073500 | M(C13)+H[1+] | -0.000500 | ||
138.052100 | M+Na[1+] | -0.000500 | ||
C05379 | Oxalosuccinate; Oxalosuccinic acid | 10 | 190.0114 | |
191.017300 | M+H[1+] | -0.001400 | ||
147.028500 | M-CO2+H[1+] | -0.000400 | ||
212.998800 | M+Na[1+] | -0.001900 | ||
147.028400 | M-CO2+H[1+] | -0.000500 | ||
248.975600 | M+NaCl[1+] | -0.001700 | ||
248.976500 | M+NaCl[1+] | -0.000800 | ||
C03765 | 4-Hydroxyphenylacetaldehyde; 2-(4-Hydroxyphenyl)acetaldehyde | 6 | 136.0524 | |
139.054200 | M(S34)+H[1+] | -0.001300 | ||
109.064500 | M-CO+H[1+] | -0.000200 | ||
93.069600 | M-CO2+H[1+] | -0.000300 | ||
139.055300 | M(S34)+H[1+] | -0.000200 | ||
205.047000 | M+HCOONa[1+] | -0.000100 | ||
119.048900 | M-H2O+H[1+] | -0.000200 | ||
91.053900 | M-HCOOH+H[1+] | -0.000400 | ||
C00330 | Deoxyguanosine | 11 | 267.0968 | C00330, C00212 |
268.101700 | M+H[1+] | -0.002400 | ||
240.108600 | M-CO+H[1+] | -0.000500 | ||
267.098400 | M[1+] | 0.001600 | ||
C00055 | CMP; Cytidine-5'-monophosphate; Cytidylic acid | 2 | 323.0519 | |
240.098600 | M-HCOOK+H[1+] | 0.000700 | ||
296.064700 | M-CO+H[1+] | 0.000500 | ||
C00300 | Creatine; alpha-Methylguanidino acetic acid; Methylglycocyamine | 16 | 131.0695 | |
133.079000 | M(C13)+H[1+] | -0.001200 | ||
114.065700 | M-H2O+H[1+] | -0.000500 | ||
133.079500 | M(C13)+H[1+] | -0.000700 | ||
154.058100 | M+Na[1+] | -0.000700 | ||
131.070100 | M[1+] | 0.000600 | ||
132.076100 | M+H[1+] | -0.000700 | ||
131.068200 | M[1+] | -0.001300 | ||
C05394 | 3-Keto-beta-D-galactose | 11 | 178.0477 | C05394, C00198 |
181.049100 | M(S34)+H[1+] | -0.001700 | ||
162.030000 | M-NH3+H[1+] | 0.001500 | ||
247.041600 | M+HCOONa[1+] | -0.000800 | ||
143.033600 | M-H4O2+H[1+] | -0.000200 | ||
179.054500 | M+H[1+] | -0.000500 | ||
151.061200 | M-CO+H[1+] | 0.001200 | ||
237.012700 | M+NaCl[1+] | -0.000900 | ||
C07585 | N-Acetylisoniazid; (N)1-Acetylisoniazid | 6 | 179.0695 | |
144.056800 | M-H4O2+H[1+] | 0.001200 | ||
179.069700 | M[1+] | 0.000200 | ||
CE5626 | salsolinol 1-carboxylate | 2 | 222.0766 | |
187.063800 | M-H4O2+H[1+] | 0.001100 | ||
139.122500 | M-HCOOK+H[1+] | -0.000100 | ||
139.122700 | M-HCOOK+H[1+] | 0.000100 | ||
C05581 | 3-Methoxy-4-hydroxyphenylacetaldehyde | 4 | 166.063 | |
131.048800 | M-H4O2+H[1+] | -0.000300 | ||
235.055800 | M+HCOONa[1+] | -0.001900 | ||
149.059400 | M-H2O+H[1+] | -0.000300 | ||
95.048800 | M-C3H4O2+H[1+] | -0.000400 | ||
C05119 | S-(3-Methylbutanoyl)-dihydrolipoamide | 4 | 291.1327 | C05118, C05119 |
220.117700 | M-C3H4O2+H[1+] | -0.001200 | ||
147.075800 | M(C13)+2H[2+] | 0.000500 | ||
293.142800 | M(C13)+H[1+] | -0.000600 | ||
C00104 | IDP; Inosine 5'-diphosphate; Inosine diphosphate | 5 | 428.0134 | |
215.015700 | M+2H[2+] | 0.001700 | ||
215.015500 | M+2H[2+] | 0.001500 | ||
357.001200 | M-C3H4O2+H[1+] | 0.001600 | ||
143.679400 | M+3H[3+] | 0.001000 | ||
C00093 | sn-Glycerol 3-phosphate; Glycerophosphoric acid; D-Glycerol 1-phosphate; Glycerol-3-phosphate | 2 | 172.0137 | |
241.007600 | M+HCOONa[1+] | -0.000800 | ||
105.033300 | M-HCOONa+H[1+] | -0.000300 | ||
C03912 | (S)-1-Pyrroline-5-carboxylate | 8 | 113.0477 | C03912, C03564 |
70.064800 | M-CO2+H[1+] | -0.000400 | ||
132.065000 | M+H2O+H[1+] | -0.000600 | ||
86.059700 | M-CO+H[1+] | -0.000300 | ||
114.054700 | M+H[1+] | -0.000300 | ||
132.064900 | M+H2O+H[1+] | -0.000700 | ||
C14876 | 4 | 207.0565 | ||
210.060500 | M(S34)+H[1+] | 0.000900 | ||
115.527500 | M+H+Na[2+] | 0.001000 | ||
210.060500 | M(Cl37)+H[1+] | -0.000500 | ||
C05647 | Formyl-5-hydroxykynurenamine | 10 | 208.0848 | C05647, C00328 |
210.095100 | M(C13)+H[1+] | -0.000400 | ||
209.091700 | M+H[1+] | -0.000400 | ||
137.070400 | M-C3H4O2+H[1+] | -0.000600 | ||
192.065200 | M-NH3+H[1+] | -0.000400 | ||
227.103000 | M+H2O+H[1+] | 0.000300 | ||
C00438 | N-Carbamoyl-L-aspartate | 2 | 176.0433 | |
133.060200 | M-CO2+H[1+] | -0.000600 | ||
261.010400 | M+HCOOK[1+] | -0.001500 | ||
C02380 | 6-Mercaptopurin | 7 | 152.0157 | C01756, C02380 |
152.015600 | M[1+] | -0.000100 | ||
152.016100 | M[1+] | 0.000400 | ||
154.025900 | M(C13)+H[1+] | -0.000500 | ||
C07535 | Benzpyrene; Benzo[a]pyrene | 9 | 252.0939 | |
185.113500 | M-HCOONa+H[1+] | -0.000300 | ||
337.060300 | M+HCOOK[1+] | -0.002200 | ||
225.108300 | M-CO+H[1+] | 0.002100 | ||
235.091600 | M-H2O+H[1+] | 0.001000 | ||
236.072700 | M-NH3+H[1+] | -0.002000 | ||
127.053900 | M+2H[2+] | -0.000300 | ||
217.081400 | M-H4O2+H[1+] | 0.001400 | ||
C00407 | L-Isoleucine | 14 | 131.0946 | C00123, C00407 |
133.104700 | M(C13)+H[1+] | -0.000600 | ||
60.080400 | M-C3H4O2+H[1+] | -0.000400 | ||
132.101500 | M+H[1+] | -0.000400 | ||
114.091100 | M-H2O+H[1+] | -0.000200 | ||
133.104600 | M(C13)+H[1+] | -0.000700 | ||
86.096000 | M-HCOOH+H[1+] | -0.000500 | ||
154.083400 | M+Na[1+] | -0.000500 | ||
132.101400 | M+H[1+] | -0.000500 | ||
154.083200 | M+Na[1+] | -0.000700 | ||
104.106500 | M-CO+H[1+] | -0.000400 | ||
C00439 | N-Formimino-L-glutamate; N-Formimidoyl-L-glutamate | 7 | 174.0641 | |
129.065300 | M-HCOOH+H[1+] | -0.000700 | ||
147.075800 | M-CO+H[1+] | -0.000600 | ||
129.065500 | M-HCOOH+H[1+] | -0.000500 | ||
88.039000 | M+2H[2+] | -0.000300 | ||
176.073700 | M(C13)+H[1+] | -0.001100 | ||
C06205 | 1,2-Dihydronaphthalene-1,2-diol | 13 | 162.0681 | |
117.069700 | M-HCOOH+H[1+] | -0.000300 | ||
145.064500 | M-H2O+H[1+] | -0.000300 | ||
127.053900 | M-H4O2+H[1+] | -0.000300 | ||
163.074600 | M+H[1+] | -0.000800 | ||
91.053900 | M-C3H4O2+H[1+] | -0.000400 | ||
119.085100 | M-CO2+H[1+] | -0.000500 | ||
181.084800 | M+H2O+H[1+] | -0.001200 | ||
231.064700 | M+HCOONa[1+] | 0.001900 | ||
135.079900 | M-CO+H[1+] | -0.000500 | ||
C06612 | cis-3-Chloro-2-propene-1-ol | 3 | 92.0029 | C06611, C06612 |
176.970300 | M+HCOOK[1+] | -0.001200 | ||
130.964700 | M+K[1+] | -0.001000 | ||
C06055 | O-Phospho-4-hydroxy-L-threonine; 4-(Phosphonooxy)-threonine; 4-(Phosphonooxy)-L-threonine | 3 | 215.0195 | |
172.036500 | M-CO2+H[1+] | -0.000500 | ||
148.039100 | M-HCOONa+H[1+] | -0.000300 | ||
132.064900 | M-HCOOK+H[1+] | -0.000600 | ||
132.065000 | M-HCOOK+H[1+] | -0.000500 | ||
C00780 | 3-(2-Aminoethyl)-1H-indol-5-ol; Serotonin; 5-Hydroxytryptamine; Enteramine | 3 | 176.095 | |
160.075300 | M-NH3+H[1+] | -0.000500 | ||
159.091100 | M-H2O+H[1+] | -0.000600 | ||
195.112500 | M+H2O+H[1+] | -0.000400 | ||
C02918 | 1-Methylnicotinamide | 8 | 137.0715 | 1mncam, C02918 |
160.059700 | M+Na[1+] | -0.001100 | ||
160.059800 | M+Na[1+] | -0.001000 | ||
137.070400 | M[1+] | -0.001100 | ||
C14799 | 6 | 264.0456 | ||
265.052100 | M+H[1+] | -0.000800 | ||
247.041600 | M-H2O+H[1+] | -0.000700 | ||
C00785 | Urocanate; Urocanic acid | 2 | 138.0429 | |
177.006600 | M+K[1+] | 0.000900 | ||
C05127 | N-Methylhistamine; 1-Methylhistamine; 1-Methyl-4-(2-aminoethyl)imidazole; Ntau-Methylhistamine | 4 | 125.0953 | |
194.088800 | M+HCOONa[1+] | -0.001200 | ||
144.112600 | M+H2O+H[1+] | -0.000600 | ||
164.059200 | M+K[1+] | 0.001100 | ||
C16635 | 5'-Deoxy-5-fluorocytidine | 9 | 245.0812 | |
246.089900 | M+H[1+] | 0.001400 | ||
247.091800 | M(C13)+H[1+] | -0.000100 | ||
202.100200 | M-CO2+H[1+] | 0.001500 | ||
229.060900 | M-NH3+H[1+] | -0.001100 | ||
C05660 | 5-Methoxyindoleacetate | 14 | 205.0739 | |
170.061200 | M-H4O2+H[1+] | 0.001200 | ||
188.070300 | M-H2O+H[1+] | -0.000300 | ||
206.080800 | M+H[1+] | -0.000400 | ||
207.084200 | M(C13)+H[1+] | -0.000400 | ||
228.062800 | M+Na[1+] | -0.000400 | ||
188.070000 | M-H2O+H[1+] | -0.000600 | ||
170.059400 | M-H4O2+H[1+] | -0.000600 | ||
134.059700 | M-C3H4O2+H[1+] | -0.000400 | ||
160.075300 | M-HCOOH+H[1+] | -0.000500 | ||
C00352 | D-Glucosamine 6-phosphate | 4 | 259.0457 | C12214, C00352 |
192.065200 | M-HCOONa+H[1+] | -0.000400 | ||
278.064300 | M+H2O+H[1+] | 0.000700 | ||
261.057200 | M(C13)+H[1+] | 0.000800 |
Full data tables from pathway analysis, module analysis and activity network are stored in the 'tsv/' directory. The tsv files can be imported into a spreadsheet program, e.g. MS Excel. Under the 'sif/' directory are files intended for Cytoscape (cytoscape.org) visualization. Please refer to Cytoscape's guides for details. Details of this run are recorded in file mummichog.log.