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MassBank Record: BML81585

L-Cysteic acid; LC-ESI-QTOF; MS; POSITIVE

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML81585
RECORD_TITLE: L-Cysteic acid; LC-ESI-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 0.051

CH$NAME: L-Cysteic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H7NO5S
CH$EXACT_MASS: 169.004493
CH$SMILES: C(C(C(=O)O)N)S(=O)(=O)O
CH$IUPAC: InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)
CH$LINK: CAS 23537-25-9
CH$LINK: CHEMSPIDER 65718
CH$LINK: PUBCHEM CID:25701
CH$LINK: INCHIKEY XVOYSCVBGLVSOL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40862048

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-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 0.376
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-00di-0900000000-8ed18448961238150ab3
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  170.0117765 31504 999
  191.993718 8619 273
//

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