MassBank Record: KO002188



 Alliin; LC-ESI-QQ; MS2; CE:10 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002188
RECORD_TITLE: Alliin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 178 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01ti-4900000000-90f4d9200f16629d4c78 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 50.000 84158.5 13 69.900 29703.0 5 72.600 74257.5 12 74.100 44554.5 7 77.800 613862.0 97 79.200 19802.0 3 82.000 19802.0 3 87.000 237624.0 37 88.200 5262381.5 830 91.200 59406.0 9 97.900 1034654.5 163 101.300 212871.5 34 105.100 24752.5 4 115.700 34653.5 5 117.100 59406.0 9 118.000 99010.0 16 120.100 237624.0 37 124.800 19802.0 3 129.300 2004952.5 316 132.800 34653.5 5 135.900 89109.0 14 137.100 84158.5 13 142.900 326733.0 52 145.900 34653.5 5 150.000 14851.5 2 160.200 242574.5 38 161.000 5054460.5 797 162.000 34653.5 5 164.400 14851.5 2 178.200 6331689.5 999 //