ACCESSION: MSBNK-NAIST-KNA00372
RECORD_TITLE: S-Adenosyl-L-methionine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] S-Adenosyl-L-methionine (exact mass = 398.13724) and L-Histidine (exact mass = 155.06948) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.
CH$NAME: S-Adenosyl-L-methionine
CH$NAME: S-Adenosylmethionine
CH$NAME: Acylcarnitine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C15H22N6O5S
CH$EXACT_MASS: 398.13724
CH$SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
CH$LINK: CAS
29908-03-0
CH$LINK: CHEBI
15414
CH$LINK: KEGG
C00019
CH$LINK: KNAPSACK
C00007347
CH$LINK: NIKKAJI
J23.293I
CH$LINK: PUBCHEM 3321
CH$LINK: INCHIKEY
MEFKEPWMEQBLKI-AIRLBKTGSA-N
CH$LINK: COMPTOX
DTXSID6032019
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.115438 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 399.143982
PK$SPLASH: splash10-0udj-0496100000-5756af2699ae8140c6a3
PK$NUM_PEAK: 220
PK$PEAK: m/z int. rel.int.
100.112037 67389.601563 2
102.036668 26025.546875 1
102.049908 18516.802734 1
102.051466 58894.046875 2
102.052245 31083.708984 1
102.053024 79701.812500 3
102.054776 7494724.000000 250
102.055945 58348.523438 2
102.056334 97867.828125 3
102.057892 57289.695313 2
102.072889 25026.351563 1
103.057993 214613.125000 7
110.070988 266984.156250 9
136.059118 29566.263672 1
136.061816 1381101.875000 46
136.064214 17007.880859 1
137.064689 26723.228516 1
137.132305 17539.486328 1
139.982008 18121.457031 1
141.958171 79780.281250 3
149.023248 48216.968750 2
155.143256 36062.906250 1
156.042496 20213.513672 1
156.070482 41988.210938 1
156.071586 32675.810547 1
156.073428 74309.375000 2
156.076743 8299332.500000 277
156.078952 52753.835938 2
156.079689 95628.531250 3
156.080794 42094.890625 1
156.082636 49511.703125 2
156.111000 22771.931641 1
157.073697 40598.437500 1
157.080019 455909.218750 15
158.002552 297047.812500 10
158.096003 42025.296875 1
162.084591 185333.859375 6
163.042191 19427.722656 1
163.132671 50865.250000 2
167.012526 15747.421875 1
169.140766 40338.312500 1
170.096285 22739.464844 1
171.149125 536996.937500 18
172.152452 17792.859375 1
173.078147 23481.593750 1
174.127584 301205.843750 10
175.118729 32336.482422 1
177.156858 26009.005859 1
178.058622 157605.906250 5
179.063200 37818.203125 1
182.984796 154645.515625 5
184.066782 29435.658203 1
185.114619 81194.945313 3
187.126060 78383.992188 3
190.993035 19195.347656 1
193.131221 116947.687500 4
199.181435 26534.527344 1
199.257385 21309.876953 1
199.801458 20327.736328 1
199.927945 31041.568359 1
199.984023 20075.203125 1
200.026230 58050.617188 2
200.054019 19295.074219 1
200.058295 24477.302734 1
200.060433 19818.400391 1
200.062571 45450.171875 2
200.064709 33471.328125 1
200.066847 138601.140625 5
200.068450 90613.007813 3
200.071123 212454.609375 7
200.075934 25041088.000000 836
200.079141 162433.437500 5
200.080210 260159.484375 9
200.081814 122414.734375 4
200.084487 142668.375000 5
200.086090 83041.023438 3
200.087694 20745.595703 1
200.090367 37661.062500 1
200.092506 18275.224609 1
200.095713 15934.679688 1
200.096783 18582.968750 1
200.099991 16012.478516 1
200.106406 15128.423828 1
200.125656 62092.296875 2
200.167373 20040.339844 1
200.224086 36091.937500 1
200.351511 25851.474609 1
200.567555 21559.728516 1
200.571847 44133.804688 1
200.576676 4718168.500000 158
200.579895 24118.625000 1
200.580968 49582.601563 2
200.583115 19692.103516 1
200.585261 26801.164063 1
200.899536 17962.736328 1
201.073376 989438.375000 33
201.077684 274661.093750 9
201.086840 17167.025391 1
201.574626 90883.539063 3
216.007958 58161.062500 2
217.104082 41312.890625 1
218.183609 24703.750000 1
223.063237 50586.078125 2
231.039309 52332.882813 2
233.173966 18757.019531 1
235.057644 120404.671875 4
247.044177 27055.873047 1
250.093102 986052.750000 33
251.096407 48336.335938 2
255.155987 15896.275391 1
264.089351 47987.554688 2
282.100329 15224.363281 1
298.007271 15815.726563 1
298.072386 17556.437500 1
298.080162 52491.187500 2
298.084050 29969.853516 1
298.087939 82211.585938 3
298.096688 10057399.000000 336
298.102521 47114.070313 2
298.105437 81612.945313 3
298.108354 44148.992188 1
298.112243 47285.031250 2
298.115159 28167.888672 1
298.187118 20776.359375 1
299.094664 37389.875000 1
299.099550 964828.437500 32
299.181639 46008.875000 2
300.091769 235952.281250 8
300.098643 24468.859375 1
300.102571 17775.712891 1
304.104423 88527.750000 3
320.078186 247409.718750 8
321.081046 21641.373047 1
336.051403 31403.330078 1
343.208159 16771.628906 1
391.284356 388509.125000 13
392.287721 68457.812500 2
396.841269 24997.427734 1
397.294098 42302.773438 1
398.370240 16014.568359 1
398.727920 28087.330078 1
398.885874 20981.033203 1
399.004777 48488.351563 2
399.081565 17823.242188 1
399.087589 17552.251953 1
399.093612 23669.955078 1
399.099636 22601.929688 1
399.105660 50899.742188 2
399.111684 24504.896484 1
399.117708 129804.992188 4
399.123733 99223.921875 3
399.129757 211936.734375 7
399.143313 29919322.000000 999
399.152350 117460.593750 4
399.156869 216294.265625 7
399.161388 125712.281250 4
399.167414 129061.601563 4
399.171933 72315.062500 2
399.176452 31567.310547 1
399.179465 29387.423828 1
399.185491 34941.335938 1
399.188503 16110.285156 1
399.191516 17605.820313 1
399.197542 16839.720703 1
399.203569 15124.308594 1
399.283428 52455.171875 2
399.402509 16957.115234 1
399.560864 30365.580078 1
399.920149 25341.832031 1
400.121137 20968.187500 1
400.125673 18835.205078 1
400.131720 42006.859375 1
400.146839 5483115.000000 183
400.155910 25880.056641 1
400.158934 42610.734375 1
400.163470 19265.910156 1
400.169518 21714.109375 1
401.138977 960289.750000 32
401.148083 247030.125000 8
401.155671 19953.208984 1
401.466965 24441.044922 1
402.142427 105038.062500 4
402.148520 15609.199219 1
404.149911 24678.583984 1
405.150823 794102.875000 27
406.153911 71981.843750 2
407.146764 18612.478516 1
413.263556 161751.531250 5
414.266682 19030.189453 1
421.125753 173277.359375 6
422.128168 15033.267578 1
426.102387 41304.804688 1
426.604564 15381.849609 1
429.237976 45809.250000 2
436.339497 20217.373047 1
438.317428 21580.826172 1
457.164750 76686.945313 3
461.070540 15141.132813 1
469.104787 15645.335938 1
473.137710 78158.640625 3
489.111592 26401.728516 1
560.220331 41980.226563 1
566.229152 34056.296875 1
573.117022 20760.861328 1
582.200785 18891.515625 1
797.282399 822912.062500 27
798.282611 274041.156250 9
799.271901 47319.765625 2
799.288974 29523.843750 1
800.280136 21154.585938 1
802.285168 20905.130859 1
803.290511 184559.671875 6
804.293437 61316.195313 2
805.298241 18568.599609 1
819.264234 88806.679688 3
820.266170 28335.144531 1
855.300548 21471.677734 1
871.277883 15065.271484 1
1195.423346 17964.714844 1
1196.415441 15891.779297 1
//
