ACCESSION: MSBNK-LCSB-LU073604
RECORD_TITLE: PharmaGSID_48516; LC-ESI-QFT; MS2; CE: 60; 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 736
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8742
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8739
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 2-chloro-4-fluoro-N-[(E)-2-phenylethenyl]sulfonylbenzamide
CH$NAME: 2-Chloro-4-fluoro-N-{[(E)-2-phenylethenyl]sulfonyl}benzamide
CH$NAME: PharmaGSID_48516
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11ClFNO3S
CH$EXACT_MASS: 339.0132
CH$SMILES: O=C(NS(=O)(=O)/C=C/c1ccccc1)c1ccc(F)cc1Cl
CH$IUPAC: InChI=1S/C15H11ClFNO3S/c16-14-10-12(17)6-7-13(14)15(19)18-22(20,21)9-8-11-4-2-1-3-5-11/h1-10H,(H,18,19)/b9-8+
CH$LINK: PUBCHEM
CID:15603288
CH$LINK: INCHIKEY
AUMLVMKWJGCERZ-CMDGGOBGSA-N
CH$LINK: CHEMSPIDER
13078769
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
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$CHROMATOGRAPHY: RETENTION_TIME 16.772 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 340.0205
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2297504.25
MS$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$SPLASH: splash10-0udi-0900000000-ffd63d2c466f3edff065
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.01
51.023 C4H3+ 1 51.0229 1.94
53.0386 C4H5+ 1 53.0386 0.72
55.0178 C3H3O+ 2 55.0178 -0.1
77.0385 C6H5+ 1 77.0386 -0.83
84.9839 C4H2Cl+ 2 84.984 -0.3
94.0414 C6H6O+ 3 94.0413 0.49
95.0492 C6H7O+ 3 95.0491 0.75
102.0464 C8H6+ 2 102.0464 0.03
103.0543 C8H7+ 2 103.0542 0.36
105.0448 H11NO3S+ 1 105.0454 -5.66
109.0649 C7H9O+ 3 109.0648 0.98
111.0241 C6H4FO+ 4 111.0241 -0.15
112.0318 C6H5FO+ 3 112.0319 -0.72
118.0412 C8H6O+ 4 118.0413 -0.81
128.99 C6H3ClF+ 2 128.9902 -1.11
143.0502 C7H8FO2+ 4 143.0503 -0.66
147.0003 C6H5ClFO+ 3 147.0007 -2.88
148.0305 C12H4+ 5 148.0308 -1.45
156.0009 C7H4ClFN+ 6 156.0011 -1.12
156.9852 C7H3ClFO+ 3 156.9851 0.8
165.0701 C13H9+ 2 165.0699 1.51
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
50.0151 2118 1
51.023 4200.9 2
53.0386 31487.3 21
55.0178 1979.6 1
77.0385 12226.9 8
84.9839 7022.6 4
94.0414 3249.9 2
95.0492 94132.6 63
102.0464 16047 10
103.0543 1473936.8 999
105.0448 40531.1 27
109.0649 2248.3 1
111.0241 6578.4 4
112.0318 4882.9 3
118.0412 2629 1
128.99 3173.7 2
143.0502 2254.5 1
147.0003 6280 4
148.0305 3211.1 2
156.0009 14708.3 9
156.9852 501641.3 340
165.0701 4701.6 3
//