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MassBank Record: BML01683

L-Cysteic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01683
RECORD_TITLE: L-Cysteic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
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 0.052

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
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 0.381
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 151
MS$FOCUSED_ION: PRECURSOR_M/Z 167.9972
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0uxr-0900000000-02df293f7975b82ac3b7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  106.9802 114 46
  119.0988 27 11
  121.9899 33 13
  122.9776 99 40
  124.004 31 12
  126.4168 24 10
  139.9993 28 11
  145.7033 29 12
  149.991 72 29
  150.9701 2485 999
  151.0055 50 20
  151.028 21 8
  151.0478 22 9
  151.0835 37 15
  151.3189 22 9
  151.3867 33 13
  159.2467 32 13
  161.6862 23 9
  167.9965 1555 625
//

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