MassBank Record: KO002177



 S-Carboxymethyl-L-cysteine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM SID:6492
AC$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 //