ACCESSION: MSBNK-LCSB-LU073654
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 4400
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4398
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.712 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 20460376.81445
MS$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$SPLASH: splash10-014i-0900000000-057cf30476155d7588d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.18
63.9624 O2S- 1 63.9624 -0.6
64.9704 HO2S- 1 64.9703 1.34
77.9655 NO2S- 1 77.9655 -0.49
79.9811 H2NO2S- 1 79.9812 -0.54
80.9652 HO3S- 1 80.9652 0.57
91.0553 C7H7- 2 91.0553 -0.75
101.0396 C8H5- 2 101.0397 -0.24
116.0505 C8H6N- 2 116.0506 -0.29
117.0346 C8H5O- 4 117.0346 -0.14
119.0502 C8H7O- 3 119.0502 -0.64
128.9914 C6H3ClF- 2 128.9913 0.67
136.0206 C7H3FNO- 4 136.0204 1.52
153.9865 C7H2ClFN- 4 153.9865 -0.04
167.0171 C8H7O2S- 6 167.0172 -0.63
171.9971 C7H4ClFNO- 7 171.9971 0.05
183.0122 C8H7O3S- 6 183.0121 0.24
183.9876 C7H3FNO2S- 2 183.9874 1.09
238.0674 C15H9FNO- 1 238.0674 0.08
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
61.9706 24080.7 12
63.9624 42456.9 22
64.9704 3120.2 1
77.9655 25724.7 13
79.9811 25242.6 13
80.9652 30130.3 15
91.0553 41499.9 21
101.0396 959065.3 504
116.0505 70333.5 37
117.0346 286287.3 150
119.0502 1897475.4 999
128.9914 11000.3 5
136.0206 15129.1 7
153.9865 16558.8 8
167.0171 8267.5 4
171.9971 46725.2 24
183.0122 13454.9 7
183.9876 6643 3
238.0674 40847.2 21
//
