MassBank Record: MSBNK-Washington_State_Univ-BML01683
ACCESSION: MSBNK-Washington_State_Univ-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
//