ACCESSION: MSBNK-Keio_Univ-KO002075
RECORD_TITLE: S-Adenosylmethionine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0udr-1940000000-ed4985bea80649d27efe
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  97.100 118812.0 381
  102.100 217822.0 698
  131.800 24752.5 79
  135.900 311881.5 999
  142.100 54455.5 174
  153.200 24752.5 79
  182.900 14851.5 48
  250.500 257426.0 825
  277.500 59406.0 190
  279.100 19802.0 63
  337.300 64356.5 206
//