ACCESSION: MSBNK-LCSB-LU042056
RECORD_TITLE: Chlorpropamide; LC-ESI-QFT; MS2; CE: 90; 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 420
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 4086
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4084
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Chlorpropamide
CH$NAME: 1-(4-chlorophenyl)sulfonyl-3-propylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃ClN₂O₃S
CH$EXACT_MASS: 276.0335
CH$SMILES: CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
CH$LINK: CAS 94-20-2
CH$LINK: CHEBI 3650
CH$LINK: KEGG D00271
CH$LINK: PUBCHEM CID:2727
CH$LINK: INCHIKEY RKWGIWYCVPQPMF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2626

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 15.720 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 356.1304
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0263
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28278263.45508
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$SPLASH: splash10-004i-9100000000-c269e0f852eb42e832d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 0.08
  63.9625 O2S- 1 63.9624 0.19
  77.9656 NO2S- 1 77.9655 0.55
  78.9734 HNO2S- 1 78.9733 0.52
  79.9812 H2NO2S- 1 79.9812 0.3
  80.9652 HO3S- 1 80.9652 -0.21
  91.019 C6H3O- 2 91.0189 0.64
  93.9605 NO3S- 1 93.9604 0.44
  111.0008 C6H4Cl- 3 111.0007 0.94
  126.0116 C6H5ClN- 4 126.0116 0.21
  126.9956 C6H4ClO- 2 126.9956 -0.26
  189.9736 C6H5ClNO2S- 2 189.9735 0.67
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9706 1334545.8 817
  63.9625 516754.5 316
  77.9656 1012055.4 619
  78.9734 766506.3 469
  79.9812 1631268.4 999
  80.9652 35313.7 21
  91.019 17171.1 10
  93.9605 254804.2 156
  111.0008 10528.4 6
  126.0116 631413.8 386
  126.9956 142719.8 87
  189.9736 151259.9 92
//