ACCESSION: MSBNK-Keio_Univ-KO002077
RECORD_TITLE: S-Adenosylmethionine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-000e-9400000000-e5c5617045d9915e8e46
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.800 29703.0 176
  74.000 64356.5 382
  83.900 14851.5 88
  90.900 84158.5 500
  96.900 168317.0 999
  102.000 34653.5 206
  136.300 148515.0 881
//