MassBank Record: KO002175



 S-Carboxymethyl-L-cysteine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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