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MassBank Record: BML01673

L-Cysteic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01673
RECORD_TITLE: L-Cysteic acid; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$FOCUSED_ION: BASE_PEAK 168
MS$FOCUSED_ION: PRECURSOR_M/Z 167.9972
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-e495810d64e3e38da2bd
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  106.9808 38 1
  121.9915 118 4
  122.9775 120 4
  124.0258 33 1
  129.0802 34 1
  135.8507 24 1
  149.9849 191 6
  150.0219 40 1
  150.9427 26 1
  150.9704 10304 310
  151.0087 303 9
  151.0556 69 2
  151.0834 164 5
  151.106 24 1
  151.1228 25 1
  151.1523 56 2
  151.1705 43 1
  151.2292 42 1
  151.2544 26 1
  151.2783 36 1
  151.2995 44 1
  151.3366 43 1
  151.3705 20 1
  151.4235 30 1
  151.4496 50 2
  151.472 22 1
  151.4952 29 1
  151.5565 37 1
  151.6176 29 1
  151.6519 56 2
  151.7227 22 1
  151.8841 23 1
  166.9984 46 1
  167.2384 92 3
  167.9676 51 2
  167.9969 33258 999
//

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