ACCESSION: MSBNK-Washington_State_Univ-BML80902
RECORD_TITLE: Carbocysteine; LC-APCI-QTOF; MS; POSITIVE
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053

CH$NAME: Carbocysteine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₉NO₄S
CH$EXACT_MASS: 179.025229
CH$SMILES: C(C(C(=O)O)N)SCC(=O)O
CH$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)
CH$LINK: CAS 2387-59-9
CH$LINK: CHEMSPIDER 1050
CH$LINK: PUBCHEM CID:1080
CH$LINK: INCHIKEY GBFLZEXEOZUWRN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9022738

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.390
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-001i-0900000000-b2465c419ca21ffa8ca2
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
180.0324765 30245 999
//