ACCESSION: MSBNK-Keio_Univ-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
CH$LINK: INCHIKEY XUHLIQGRKRUKPH-ITZCMCNPSA-N

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
//