ACCESSION: MSBNK-Keio_Univ-KO008827
RECORD_TITLE: S-Adenosylmethionine; LC-ESI-IT; MS2; m/z: 399; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A020

CH$NAME: S-Adenosylmethionine
CH$NAME: Acylcarnitine
CH$NAME: S-Adenosyl-L-methionine
CH$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: PUBCHEM 3321
CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-O
CH$LINK: COMPTOX DTXSID20110014

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0090000000-93017671648813ece8a5
PK$ANNOTATION: m/z struct. num formula mass
  150.1 1 1 C5H12NO2S 150.05887
  250.1 1 1 C10H12N5O3 250.09401
  298.1 1 1 C11H16N5O3S 298.09739
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  119.0 3.53 13
  136.1 13.80 51
  150.1 14.48 53
  250.1 271.67 999
  264.2 3.33 12
  298.1 78.68 289
  299.1 6.19 23
  366.0 2.00 7
  398.2 2.99 11
//