ACCESSION: MSBNK-LCSB-LU048053
RECORD_TITLE: AVE9423; 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 480
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 4771
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4770
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: AVE9423
CH$NAME: 1-(2-carboxyphenyl)-7-chloro-6-(2-chloro-4,6-difluoroanilino)-4-oxoquinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H12Cl2F2N2O5
CH$EXACT_MASS: 504.0091
CH$SMILES: OC(=O)C1=CC=CC=C1N1C=C(C(O)=O)C(=O)C2=C1C=C(Cl)C(NC1=C(F)C=C(F)C=C1Cl)=C2
CH$IUPAC: InChI=1S/C23H12Cl2F2N2O5/c24-14-8-19-12(7-17(14)28-20-15(25)5-10(26)6-16(20)27)21(30)13(23(33)34)9-29(19)18-4-2-1-3-11(18)22(31)32/h1-9,28H,(H,31,32)(H,33,34)
CH$LINK: PUBCHEM
CID:24798733
CH$LINK: INCHIKEY
OEMJXSVJXPIFMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
22376569
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 17.443 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 503.0019
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1623974.648438
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: splash10-0a5c-0009000000-25809db0d3e0387c3987
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
146.9819 C6H2ClF2- 3 146.9819 -0.04
289.0587 C18H7F2N2- 6 289.0583 1.56
295.0674 C20H8FN2- 5 295.0677 -0.93
302.0068 C17H9Cl2F- 14 302.0071 -0.88
303.0562 C21H7N2O- 5 303.0564 -0.63
305.0285 C18H7ClFN2- 12 305.0287 -0.69
306.0365 C18H8ClFN2- 11 306.0366 -0.03
314.0658 C20H8F2N2- 6 314.0661 -1.04
315.0744 C20H9F2N2- 4 315.0739 1.64
323.0625 C21H8FN2O- 6 323.0626 -0.22
330.0373 C20H6F2NO2- 11 330.0372 0.3
331.0444 C20H9ClFN2- 10 331.0444 0.22
338.9906 C18H4ClF2NO2- 14 338.9904 0.61
342.0611 C21H8F2N2O- 6 342.061 0.2
343.0687 C21H9F2N2O- 4 343.0688 -0.29
351.0501 C23H7F2NO- 8 351.0501 0.04
359.0395 C21H9ClFN2O- 7 359.0393 0.53
374.05 C21H8F2N2O3- 4 374.0508 -2.22
377.0292 C21H8ClF2N2O- 8 377.0299 -1.77
382.9818 C16H7Cl2F2N2O3- 10 382.9807 2.84
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
146.9819 3316.5 37
289.0587 4522 51
295.0674 4641.8 53
302.0068 20568.5 235
303.0562 3668.1 41
305.0285 8182.1 93
306.0365 3479.8 39
314.0658 11874.6 135
315.0744 13288.2 151
323.0625 22244.3 254
330.0373 11673.5 133
331.0444 41419.9 473
338.9906 12600.6 144
342.0611 5764 65
343.0687 44556 509
351.0501 10440.8 119
359.0395 87369.8 999
374.05 2786.1 31
377.0292 11756.3 134
382.9818 2256.8 25
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