MassBank Record: KO002192



 Alliin; 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: KO002192
RECORD_TITLE: Alliin; 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 A064

CH$NAME: Alliin CH$COMPOUND_CLASS: N/A CH$FORMULA: C6H11NO3S CH$EXACT_MASS: 177.04596 CH$SMILES: C=CCS(=O)C[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1 CH$LINK: CAS 556-27-4 CH$LINK: KEGG C08265 CH$LINK: NIKKAJI J13.586K CH$LINK: PUBCHEM SID:10464
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 178 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4l-9200000000-87e1291b9018720067ad PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 42.100 79208.0 999 43.100 29703.0 375 55.300 54455.5 687 57.000 24752.5 312 59.100 54455.5 687 72.700 54455.5 687 104.900 14851.5 187 116.800 59406.0 749 //