ACCESSION: MSBNK-LCSB-LU048052
RECORD_TITLE: AVE9423; LC-ESI-QFT; MS2; CE: 30; 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 4720
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4716
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 1381505.844727
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: splash10-0a4l-0009000000-6e3171ebc662e0e99e31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
315.0747 C20H9F2N2- 4 315.0739 2.32
317.977 C18F2O4- 14 317.977 0.06
323.0621 C21H8FN2O- 5 323.0626 -1.54
330.0372 C20H6F2NO2- 11 330.0372 0.12
331.0444 C20H9ClFN2- 10 331.0444 0.22
338.9903 C18H4ClF2NO2- 14 338.9904 -0.2
342.0599 C21H8F2N2O- 5 342.061 -3.2
343.0688 C21H9F2N2O- 4 343.0688 -0.2
359.0394 C21H9ClFN2O- 7 359.0393 0.36
367.0205 C23H7ClFNO- 12 367.0206 -0.26
374.0515 C21H8F2N2O3- 4 374.0508 1.86
377.0296 C21H8ClF2N2O- 8 377.0299 -0.63
379.0456 C21H10ClF2N2O- 4 379.0455 0.27
382.9809 C16H7Cl2F2N2O3- 12 382.9807 0.53
395.0156 C21H10Cl2FN2O- 7 395.016 -0.86
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
315.0747 7638.8 19
317.977 7611.2 19
323.0621 17450.2 44
330.0372 3050.3 7
331.0444 82523.7 210
338.9903 5694.8 14
342.0599 3254.9 8
343.0688 246898 630
359.0394 391384.8 999
367.0205 16880.6 43
374.0515 4383.1 11
377.0296 7172 18
379.0456 53725 137
382.9809 34587.1 88
395.0156 31305 79
//
