ACCESSION: MSBNK-Keio_Univ-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
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 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
//