ACCESSION: MSBNK-Keio_Univ-KO000119
RECORD_TITLE: S-Carboxymethyl-L-cysteine; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-0006-9000000000-4938b5336a3e3dd8ef9d
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  47.100 89109.0 13
  86.400 113861.5 17
  91.000 6648521.5 999
  141.700 64356.5 10
  145.500 24752.5 4
  177.900 74257.5 11
//