ACCESSION: MSBNK-NAIST-KNA00312
RECORD_TITLE: S-Adenosyl-L-homocysteine; 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-homocysteine (exact mass = 384.12159) and Adenosine (exact mass = 267.09675) 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-homocysteine
CH$NAME: S-Adenosylhomocysteine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C14H20N6O5S
CH$EXACT_MASS: 384.12159
CH$SMILES: OC(=O)[C@@H](N)CCSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
CH$LINK: CAS
979-92-0
CH$LINK: CHEBI
16680
CH$LINK: KEGG
C00021
CH$LINK: KNAPSACK
C00007230
CH$LINK: NIKKAJI
J14.397I
CH$LINK: PUBCHEM 3323
CH$LINK: INCHIKEY
ZJUKTBDSGOFHSH-WFMPWKQPSA-N
CH$LINK: COMPTOX
DTXSID30895860
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 5.475050 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 193.067993
PK$SPLASH: splash10-00kf-0974000000-cc4afa13444684fb620f
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
134.022846 73252.242188 1
134.026949 688694.062500 5
136.058518 148701.171875 1
136.060017 120008.765625 1
136.061516 8095229.500000 60
136.063614 140303.093750 1
137.064992 160171.687500 1
170.056066 98311.898438 1
170.058160 127575.117188 1
170.061930 173229.828125 1
170.065282 10124894.000000 76
170.068214 151801.312500 1
170.564040 130516.070313 1
170.566985 1181793.625000 9
171.062882 375561.343750 3
171.149125 593535.625000 4
174.127584 251037.593750 2
182.984796 71741.906250 1
184.554536 170013.296875 1
187.126544 81124.507813 1
192.292408 120189.398438 1
192.807174 116880.031250 1
192.928090 161810.296875 1
192.980742 117077.750000 1
193.021258 357002.593750 3
193.023790 76054.468750 1
193.028856 81986.468750 1
193.031895 71624.843750 1
193.043040 134715.156250 1
193.045067 87464.546875 1
193.049120 174890.984375 1
193.051146 91812.953125 1
193.053173 109486.710938 1
193.054186 93048.531250 1
193.056213 276186.656250 2
193.059759 536339.250000 4
193.061280 459324.718750 3
193.063813 1827749.500000 14
193.065333 1465033.875000 11
193.067867 133707696.000000 999
193.071414 2024356.875000 15
193.075974 704482.812500 5
193.077494 262196.500000 2
193.079015 113435.617188 1
193.080535 191933.296875 1
193.083069 109246.937500 1
193.084082 88202.789063 1
193.086110 120832.453125 1
193.087630 105833.359375 1
193.090164 76552.890625 1
193.092698 95875.421875 1
193.095739 70707.960938 1
193.111451 79552.585938 1
193.114999 343622.843750 3
193.155051 124382.210938 1
193.208302 178421.375000 1
193.329596 123953.921875 1
193.560317 99317.679688 1
193.564895 358677.718750 3
193.568964 24567266.000000 184
193.572017 371878.843750 3
193.573543 243299.843750 2
193.576595 113050.281250 1
193.848535 104167.921875 1
194.061803 74333.765625 1
194.065888 4949190.500000 37
194.069462 1059838.750000 8
194.115941 311668.500000 2
194.566265 391120.531250 3
222.112313 138207.765625 1
224.127351 330372.125000 2
228.049856 72347.617188 1
236.076552 80043.710938 1
250.073680 99410.976563 1
266.835924 102361.968750 1
267.677684 88223.523438 1
267.875496 130100.242188 1
267.961642 96393.789063 1
268.027107 284329.812500 2
268.032080 71616.773438 1
268.063579 112063.007813 1
268.066895 67446.796875 1
268.073528 148731.250000 1
268.076844 78447.117188 1
268.080160 88160.921875 1
268.081818 74921.820313 1
268.085135 193074.015625 1
268.086793 115220.445313 1
268.090109 459445.468750 3
268.092597 376246.843750 3
268.097571 1720635.125000 13
268.104205 129647720.000000 969
268.109180 1702313.625000 13
268.111668 1036311.750000 8
268.114155 292960.250000 2
268.117472 540057.687500 4
268.119960 223777.515625 2
268.122448 96499.070313 1
268.124936 199748.906250 1
268.128253 113048.210938 1
268.129911 101073.039063 1
268.133229 100860.703125 1
268.136546 89100.132813 1
268.143181 76574.656250 1
268.144839 74605.562500 1
268.146498 67716.898438 1
268.174699 67392.617188 1
268.180506 279813.343750 2
268.246881 108833.562500 1
268.334036 150793.812500 1
268.531745 99619.320313 1
269.102002 933202.937500 7
269.107005 14541553.000000 109
269.112008 175957.265625 1
269.114510 121923.101563 1
269.381549 102883.960938 1
270.103704 106502.304688 1
270.107058 397350.968750 3
270.109573 457471.468750 3
384.995826 147330.109375 1
385.094298 123764.257813 1
385.104290 240461.890625 2
385.108573 234133.890625 2
385.111428 110599.296875 1
385.117138 897010.125000 7
385.128558 78844720.000000 589
385.137124 998303.187500 7
385.141407 561190.062500 4
385.149973 328928.156250 2
385.155684 124646.117188 1
385.164250 104004.382813 1
385.259930 145761.156250 1
385.522876 79722.289063 1
386.131254 12736857.000000 95
386.139854 170973.718750 1
386.144153 106175.960938 1
387.123484 2647361.750000 20
387.130678 373348.875000 3
387.329300 68525.218750 1
388.125321 165212.656250 1
391.281432 357337.718750 3
658.379757 118519.515625 1
769.248041 2067183.375000 15
770.252475 483858.343750 4
771.242695 126220.648438 1
1153.370718 119654.304688 1
1154.377588 69131.468750 1
//
