ACCESSION: MSBNK-LCSB-LU073605
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 8733
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8729
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.772 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3026080.40625
MS$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$SPLASH: splash10-0udi-2900000000-a024144dffb4fff62ef6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.07
51.0229 C4H3+ 1 51.0229 0.07
53.0386 C4H5+ 1 53.0386 1.01
55.0178 C3H3O+ 2 55.0178 -0.51
74.015 C6H2+ 1 74.0151 -1.92
77.0386 C6H5+ 1 77.0386 -0.33
79.0542 C6H7+ 2 79.0542 0.18
81.0336 C5H5O+ 3 81.0335 1.72
84.984 C4H2Cl+ 2 84.984 0.6
86.9633 C3ClO+ 2 86.9632 0.91
91.0543 C7H7+ 2 91.0542 0.35
94.0414 C6H6O+ 3 94.0413 1.06
95.0492 C6H7O+ 3 95.0491 0.67
102.0464 C8H6+ 2 102.0464 0.11
103.0543 C8H7+ 2 103.0542 0.51
104.9901 C4H3ClF+ 1 104.9902 -0.39
105.0448 H11NO3S+ 1 105.0454 -5.95
108.9841 C6H2Cl+ 3 108.984 1.16
112.0319 C6H5FO+ 3 112.0319 -0.18
118.0411 C8H6O+ 3 118.0413 -1.71
121.0648 C8H9O+ 3 121.0648 0.45
128.9902 C6H3ClF+ 2 128.9902 0.31
129.0347 C6H6FO2+ 4 129.0346 0.76
143.0504 C7H8FO2+ 5 143.0503 0.83
147.0008 C6H5ClFO+ 2 147.0007 0.03
148.0307 C12H4+ 5 148.0308 -0.42
156.0012 C7H4ClFN+ 6 156.0011 0.84
156.9853 C7H3ClFO+ 3 156.9851 1.48
156.9965 ClFH9NO3S+ 5 156.997 -3.24
165.0701 C13H9+ 2 165.0699 1.14
167.086 C13H11+ 2 167.0855 2.99
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0152 4619.1 4
51.0229 9982.9 9
53.0386 82007.9 82
55.0178 4436.5 4
74.015 1966.4 1
77.0386 24377.5 24
79.0542 2442.4 2
81.0336 6308.8 6
84.984 11438.2 11
86.9633 3782.4 3
91.0543 5095.2 5
94.0414 6182.7 6
95.0492 222191 222
102.0464 35620.6 35
103.0543 998364.1 999
104.9901 4857.9 4
105.0448 92672.1 92
108.9841 12786.2 12
112.0319 10424.3 10
118.0411 3166.4 3
121.0648 2624.6 2
128.9902 15974.9 15
129.0347 4552 4
143.0504 2739 2
147.0008 13735.6 13
148.0307 3326.6 3
156.0012 5325.8 5
156.9853 254489 254
156.9965 154607.1 154
165.0701 5487.3 5
167.086 4022.5 4
//
