ACCESSION: MSBNK-Keio_Univ-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
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 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
//