ACCESSION: MSBNK-Keio_Univ-KO002175
RECORD_TITLE: S-Carboxymethyl-L-cysteine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0ir9-9400000000-4b365357562747ccc151
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  40.900 39604.0 2
  43.100 2064358.5 81
  45.000 1425744.0 56
  46.500 29703.0 1
  53.000 69307.0 3
  55.300 257426.0 10
  57.100 826733.5 32
  59.200 509901.5 20
  61.200 18425761.0 723
  62.700 118812.0 5
  69.300 59406.0 2
  71.100 25465372.0 999
  72.100 945545.5 37
  72.900 935644.5 37
  73.900 2698022.5 106
  74.900 143564.5 6
  80.800 128713.0 5
  83.000 74257.5 3
  85.200 4960401.0 195
  87.000 1886140.5 74
  88.100 3153468.5 124
  89.000 9336643.0 366
  91.000 247525.0 10
  92.900 69307.0 3
  96.000 29703.0 1
  98.800 153465.5 6
  101.300 74257.5 3
  102.900 17500017.5 687
  105.000 589109.5 23
  106.800 94059.5 4
  108.800 19802.0 1
  113.000 12202982.5 479
  116.100 762377.0 30
  117.000 1920794.0 75
  119.900 113861.5 4
  120.800 14851.5 1
  131.000 331683.5 13
  131.400 24752.5 1
  134.000 316832.0 12
  135.000 133663.5 5
  145.000 54455.5 2
  163.000 163366.5 6
//