MassBank Record: KO002077



 S-Adenosylmethionine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM SID:3321
AC$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 //