ACCESSION: MSBNK-Keio_Univ-KO002177
RECORD_TITLE: S-Carboxymethyl-L-cysteine; 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 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 50 V

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

PK$SPLASH: splash10-03k9-9000000000-dc423269c034eeee7369
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  41.200 49505.0 14
  43.100 1722774.0 497
  44.000 49505.0 14
  45.000 603961.0 174
  46.700 59406.0 17
  53.300 212871.5 61
  55.000 148515.0 43
  57.100 79208.0 23
  59.000 1014852.5 293
  61.100 3465350.0 999
  63.000 188119.0 54
  70.000 24752.5 7
  71.000 2821785.0 813
  71.800 188119.0 54
  73.000 168317.0 49
  73.900 554456.0 160
  74.900 44554.5 13
  77.900 9901.0 3
  85.300 673268.0 194
  87.100 168317.0 49
  88.200 257426.0 74
  89.500 19802.0 6
  91.300 29703.0 9
  98.500 29703.0 9
  103.000 108911.0 31
  105.200 29703.0 9
  112.700 84158.5 24
  114.900 19802.0 6
//