MassBank Record: KO002073

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S-Adenosylmethionine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002073
RECORD_TITLE: S-Adenosylmethionine; LC-ESI-QQ; MS2; CE:10 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$LINK: COMPTOX DTXSID20110014
CH$LINK: INCHIKEY MEFKEPWMEQBLKI-AIRLBKTGSA-O
CH$LINK: KEGG C00019
CH$LINK: NIKKAJI J23.293I
CH$LINK: PUBCHEM SID:3321

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 10 V

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

PK$SPLASH: splash10-0002-0019000000-6dfa0dc65a9863755c2a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  141.9 69307.0 32.0
  194.1 14851.5 7.0
  250.2 158416.0 73.0
  264.4 29703.0 14.0
  279.4 59406.0 27.0
  280.6 193070.0 89.0
  298.1 39604.0 18.0
  303.9 19802.0 9.0
  337.3 59406.0 27.0
  339.3 118812.0 55.0
  382.4 29703.0 14.0
  399.4 2158420.0 999.0
//