ACCESSION: MSBNK-Keio_Univ-KO002074
RECORD_TITLE: S-Adenosylmethionine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0udj-0293000000-57cc9d4430592060d41d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  87.300 49505.0 70
  102.000 79208.0 113
  104.700 24752.5 35
  135.600 54455.5 77
  142.200 74257.5 106
  162.700 24752.5 35
  170.300 19802.0 28
  221.500 14851.5 21
  250.400 702971.0 999
  264.100 69307.0 98
  279.100 89109.0 127
  280.200 74257.5 106
  298.600 282178.5 401
  337.800 84158.5 120
  338.300 54455.5 77
  399.700 311881.5 443
//