MassBank Record: KO002076



 S-Adenosylmethionine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002076
RECORD_TITLE: S-Adenosylmethionine; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000b-8920000000-8f05e9898f0d26ddf3f8 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 56.000 39604.0 148 73.700 39604.0 148 91.400 59406.0 222 97.100 267327.0 999 102.100 84158.5 315 119.400 34653.5 130 132.000 19802.0 74 136.200 222772.5 833 150.100 34653.5 130 192.300 19802.0 74 246.300 39604.0 148 277.400 64356.5 241 //