MassBank Record: KO002191



 Alliin; 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: KO002191
RECORD_TITLE: Alliin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 178 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05fu-9100000000-6f1d423ebef14bb1b3a9 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 42.300 227723.0 560 43.200 34653.5 85 43.800 34653.5 85 55.200 108911.0 268 57.100 89109.0 219 59.300 222772.5 548 68.900 34653.5 85 69.900 103960.5 256 71.300 34653.5 85 72.900 133663.5 329 74.200 405941.0 999 75.100 143564.5 353 87.800 59406.0 146 89.300 24752.5 61 91.000 89109.0 219 100.800 89109.0 219 101.400 19802.0 49 105.200 19802.0 49 116.700 54455.5 134 119.100 24752.5 61 142.300 24752.5 61 //