ACCESSION: MSBNK-Keio_Univ-KO002173
RECORD_TITLE: S-Carboxymethyl-L-cysteine; 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 A059

CH$NAME: S-Carboxymethylcysteine
CH$NAME: L-Carbocisteine
CH$NAME: S-Carboxymethyl-L-cysteine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₉NO₄S
CH$EXACT_MASS: 179.02523
CH$SMILES: OC(=O)C(N)CSCC(O)=O
CH$IUPAC: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
CH$LINK: CAS 638-23-3
CH$LINK: CHEBI 16163
CH$LINK: KEGG C03727
CH$LINK: NIKKAJI J2.289F
CH$LINK: PUBCHEM SID:6492
CH$LINK: INCHIKEY GBFLZEXEOZUWRN-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID30110060

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$FOCUSED_ION: PRECURSOR_M/Z 180
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-a9d785fbb33e2697f96a
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  45.900 94059.5 1
  53.900 133663.5 1
  70.800 54455.5 1
  72.300 79208.0 1
  72.700 14851.5 1
  79.600 24752.5 1
  83.200 29703.0 1
  85.100 39604.0 1
  87.200 163366.5 1
  89.000 2371289.5 7
  91.500 29703.0 1
  101.000 415842.0 1
  102.900 16693086.0 49
  107.100 1732675.0 5
  113.000 717822.5 2
  116.200 227723.0 1
  117.300 480198.5 1
  119.900 113861.5 1
  122.400 84158.5 1
  131.000 53361439.5 155
  133.900 1732675.0 5
  135.200 1128714.0 3
  143.900 24752.5 1
  145.100 198020.0 1
  146.100 24752.5 1
  147.800 89109.0 1
  149.400 455446.0 1
  162.200 757426.5 2
  163.200 343668660.5 999
  171.300 14851.5 1
  180.100 70782249.0 206
  195.100 19802.0 1
  217.300 39604.0 1
  235.100 19802.0 1
//