ACCESSION: MSBNK-Keio_Univ-KO002189
RECORD_TITLE: Alliin; LC-ESI-QQ; MS2; CE:20 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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 178
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-9700000000-cc3868dd448e74a1d8a3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  40.600 19802.0 7
  42.300 49505.0 17
  43.700 19802.0 7
  59.200 54455.5 19
  67.100 14851.5 5
  68.900 158416.0 54
  69.900 405941.0 139
  70.800 49505.0 17
  72.800 133663.5 46
  74.100 361386.5 124
  75.100 133663.5 46
  83.000 74257.5 25
  87.200 227723.0 78
  88.100 2915844.5 999
  89.300 34653.5 12
  91.100 94059.5 32
  91.700 84158.5 29
  96.500 29703.0 10
  97.000 49505.0 17
  99.000 44554.5 15
  100.900 1089110.0 373
  105.400 39604.0 14
  107.800 29703.0 10
  113.200 59406.0 20
  114.800 9901.0 3
  119.100 54455.5 19
  119.800 267327.0 92
  129.000 1415843.0 485
  131.900 168317.0 58
  137.000 490099.5 168
  142.800 79208.0 27
  160.100 193069.5 66
  161.200 321782.5 110
  162.200 19802.0 7
  178.300 133663.5 46
//