ACCESSION: MSBNK-LCSB-LU073653
RECORD_TITLE: PharmaGSID_48516; 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 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 4433
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4430
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.712 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 429.0536
MS$FOCUSED_ION: PRECURSOR_M/Z 338.0059
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19910216.18164
MS$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$SPLASH: splash10-014i-0900000000-f126b344d746cea1ebb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9705 NOS- 1 61.9706 -1.11
63.9624 O2S- 1 63.9624 -0.12
77.9655 NO2S- 1 77.9655 -0.3
79.9812 H2NO2S- 1 79.9812 0.04
80.9652 HO3S- 1 80.9652 -0.19
91.0553 C7H7- 2 91.0553 -0.16
101.0397 C8H5- 2 101.0397 0.14
105.9604 CNO3S- 1 105.9604 -0.56
116.0506 C8H6N- 2 116.0506 -0.03
117.0346 C8H5O- 4 117.0346 0.38
119.0502 C8H7O- 3 119.0502 -0.38
128.9913 C6H3ClF- 2 128.9913 0.31
136.0204 C7H3FNO- 3 136.0204 -0.39
153.9868 C7H2ClFN- 4 153.9865 1.54
165.0014 C8H5O2S- 7 165.0016 -0.95
167.0172 C8H7O2S- 6 167.0172 -0.08
171.9971 C7H4ClFNO- 7 171.9971 0.31
183.0122 C8H7O3S- 6 183.0121 0.16
183.9874 C7H3FNO2S- 2 183.9874 0.18
199.9823 C7H3FNO3S- 3 199.9823 -0.17
208.0077 C9H6NO3S- 3 208.0074 1.53
238.0674 C15H9FNO- 1 238.0674 0.02
247.0334 C14H9ClFO- 2 247.0331 1.22
302.0299 C15H9FNO3S- 1 302.0293 2.17
338.0061 C15H10ClFNO3S- 1 338.0059 0.44
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
61.9705 16125.9 4
63.9624 25502.3 6
77.9655 28485.3 7
79.9812 62435 16
80.9652 14071.1 3
91.0553 19377.2 5
101.0397 752970.9 195
105.9604 14642.7 3
116.0506 60660.9 15
117.0346 134745.8 35
119.0502 3845909 999
128.9913 55277.2 14
136.0204 17310.2 4
153.9868 11453.4 2
165.0014 5481.2 1
167.0172 26304.8 6
171.9971 722267 187
183.0122 35396.3 9
183.9874 12205.4 3
199.9823 9236.4 2
208.0077 16596.3 4
238.0674 140425.5 36
247.0334 5439.2 1
302.0299 17362.5 4
338.0061 103361.1 26
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