ACCESSION: MSBNK-LCSB-LU048054
RECORD_TITLE: AVE9423; 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 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 4682
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4680
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 1130680.054687
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: splash10-0ab9-0029000000-b958336d11b3479ce98d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
146.9819 C6H2ClF2- 2 146.9819 0.27
156.0326 C9H4N2O- 6 156.0329 -1.87
247.0318 C17H8Cl- 10 247.032 -0.7
274.0118 C14H5ClF2N2- 11 274.0115 1.26
275.0624 C17H8FN2O- 6 275.0626 -0.92
288.0512 C18H6F2N2- 7 288.0505 2.46
289.0589 C18H7F2N2- 5 289.0583 2.19
294.0599 C20H7FN2- 6 294.0599 0.15
295.0671 C20H8FN2- 5 295.0677 -2.17
302.0068 C17H9Cl2F- 14 302.0071 -0.88
303.0567 C21H7N2O- 5 303.0564 0.88
305.0289 C18H7ClFN2- 12 305.0287 0.51
306.0367 C18H8ClFN2- 12 306.0366 0.46
314.0656 C20H8F2N2- 6 314.0661 -1.62
315.0741 C20H9F2N2- 4 315.0739 0.67
317.9771 C18F2O4- 14 317.977 0.16
323.0627 C21H8FN2O- 6 323.0626 0.35
331.0444 C20H9ClFN2- 10 331.0444 -0.06
342.0607 C21H8F2N2O- 6 342.061 -1.05
343.0691 C21H9F2N2O- 4 343.0688 0.87
359.0391 C21H9ClFN2O- 7 359.0393 -0.4
377.0299 C21H8ClF2N2O- 8 377.0299 0.1
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
146.9819 3289.9 109
156.0326 2892.1 96
247.0318 2918.7 97
274.0118 8579.9 285
275.0624 5655.7 188
288.0512 3862.4 128
289.0589 7919.3 263
294.0599 5232.3 174
295.0671 9312.9 310
302.0068 15477.2 515
303.0567 8103.9 270
305.0289 14318.2 477
306.0367 2293.7 76
314.0656 11690.3 389
315.0741 6069.3 202
317.9771 9254.7 308
323.0627 29978.3 999
331.0444 11455.3 381
342.0607 5556.1 185
343.0691 13091.7 436
359.0391 16792 559
377.0299 13303.3 443
//
