ACCESSION: MSBNK-Keio_Univ-KO002076
RECORD_TITLE: S-Adenosylmethionine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A020

CH$NAME: S-Adenosylmethionine
CH$NAME: S-Adenosyl-L-methionine
CH$NAME: Acylcarnitine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₃N₆O₅S⁺
CH$EXACT_MASS: 399.14506
CH$SMILES: OC(=O)[C@@H](N)CC[S+1](C)C[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$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)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1
CH$LINK: CAS 29908-03-0
CH$LINK: CHEBI 15414
CH$LINK: KEGG C00019
CH$LINK: NIKKAJI J23.293I
CH$LINK: PUBCHEM SID:3321
CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-O
CH$LINK: COMPTOX DTXSID20110014

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000b-8920000000-8f05e9898f0d26ddf3f8
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.000 39604.0 148
  73.700 39604.0 148
  91.400 59406.0 222
  97.100 267327.0 999
  102.100 84158.5 315
  119.400 34653.5 130
  132.000 19802.0 74
  136.200 222772.5 833
  150.100 34653.5 130
  192.300 19802.0 74
  246.300 39604.0 148
  277.400 64356.5 241
//