MassBank Record: MSBNK-LCSB-LU030953
ACCESSION: MSBNK-LCSB-LU030953
RECORD_TITLE: 3-chloro-2-hydroxypropane-1-sulfonate; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 309
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 681
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 679
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 3-chloro-2-hydroxypropane-1-sulfonate
CH$NAME: 3-chloro-2-hydroxypropane-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C3H7ClO4S
CH$EXACT_MASS: 173.9754
CH$SMILES: OC(CCl)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C3H7ClO4S/c4-1-3(5)2-9(6,7)8/h3,5H,1-2H2,(H,6,7,8)
CH$LINK: CAS
107-57-3
CH$LINK: PUBCHEM
CID:31360
CH$LINK: INCHIKEY
DDLBHIIDBLGOTE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29093
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.437 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 63.9624
MS$FOCUSED_ION: PRECURSOR_M/Z 172.9681
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1955805.822754
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-004i-9200000000-14df37caef2e86858158
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0088 C2H3O3- 1 75.0088 -0.23
172.968 C3H6ClO4S- 1 172.9681 -0.62
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
75.0088 5549.2 999
172.968 1712.2 308
//
system version 2.2.8-SNAPSHOT