ACCESSION: MSBNK-LCSB-LU073655
RECORD_TITLE: PharmaGSID_48516; LC-ESI-QFT; MS2; CE: 75; 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 4443
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4441
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 21525311.89063
MS$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$SPLASH: splash10-0gb9-0900000000-e923f087380b9b379906
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 0.31
63.9625 O2S- 1 63.9624 0.11
65.0397 C5H5- 1 65.0397 0.7
77.9656 NO2S- 1 77.9655 0.88
79.9574 O3S- 1 79.9574 0.87
79.9812 H2NO2S- 1 79.9812 0.8
80.9653 HO3S- 1 80.9652 0.85
91.0553 C7H7- 2 91.0553 0
101.0397 C8H5- 2 101.0397 0.51
116.0506 C8H6N- 2 116.0506 0.57
117.0347 C8H5O- 4 117.0346 0.58
119.0503 C8H7O- 3 119.0502 0.19
133.9804 C7HClN- 3 133.9803 0.62
136.0205 C7H3FNO- 3 136.0204 0.96
153.9866 C7H2ClFN- 4 153.9865 0.45
183.9876 C7H3FNO2S- 2 183.9874 1.09
199.9821 C7H3FNO3S- 3 199.9823 -1.08
238.0674 C15H9FNO- 1 238.0674 0.08
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
61.9706 25045.6 25
63.9625 61187.5 61
65.0397 4345.7 4
77.9656 18494.8 18
79.9574 9587.9 9
79.9812 10030.9 10
80.9653 35213.3 35
91.0553 49857.5 50
101.0397 987234.3 999
116.0506 47883.3 48
117.0347 424410.2 429
119.0503 837311.2 847
133.9804 10878.2 11
136.0205 12208.7 12
153.9866 6592.3 6
183.9876 5456.2 5
199.9821 3626.8 3
238.0674 10954.9 11
//
