ACCESSION: MSBNK-LCSB-LU048003
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 9175
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9174
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 POSITIVE
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 17.513 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 505.0164
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2156320.28125
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: splash10-0a4i-0013890000-d462fc0c305ddd2b2a84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
161.9917 C6H3ClF2N+ 3 161.9917 0.4
224.0263 C14H7ClN+ 14 224.0262 0.65
225.0341 C14H8ClN+ 13 225.034 0.53
229.0292 C10H11Cl2N2+ 13 229.0294 -0.99
241.0574 C14H7F2N2+ 6 241.0572 0.73
253.029 C15H8ClNO+ 14 253.0289 0.59
269.0243 C12H11Cl2N2O+ 15 269.0243 -0.13
311.9789 C14H6Cl2F2NO+ 11 311.9789 -0.08
315.0726 C20H9F2N2+ 6 315.0728 -0.73
316.0809 C20H10F2N2+ 5 316.0807 0.88
317.0886 C20H11F2N2+ 4 317.0885 0.46
343.0677 C21H9F2N2O+ 8 343.0677 -0.13
344.0761 C21H10F2N2O+ 6 344.0756 1.52
345.0831 C21H11F2N2O+ 4 345.0834 -0.81
349.0339 C20H8ClF2N2+ 15 349.0339 0.19
350.0428 C20H9ClF2N2+ 11 350.0417 3.12
351.0495 C20H10ClF2N2+ 12 351.0495 -0.13
352.0575 C20H11ClF2N2+ 10 352.0573 0.44
354.036 C22H6F2NO2+ 13 354.0361 -0.38
356.0538 C19H11ClF2N2O+ 7 356.0522 4.27
360.0457 C21H10ClFN2O+ 8 360.046 -0.84
361.0114 C18H9Cl2F2N2+ 13 361.0105 2.44
361.0791 C21H11F2N2O2+ 4 361.0783 2.11
372.0716 C22H10F2N2O2+ 4 372.0705 3.09
373.0786 C22H11F2N2O2+ 4 373.0783 0.76
375.0271 C19H11Cl2F2N2+ 9 375.0262 2.38
377.0287 C21H8ClF2N2O+ 12 377.0288 -0.28
380.052 C21H11ClF2N2O+ 6 380.0522 -0.62
385.0112 C20H9Cl2F2N2+ 13 385.0105 1.68
386.0184 C20H10Cl2F2N2+ 12 386.0184 0.22
387.0266 C20H11Cl2F2N2+ 11 387.0262 0.98
388.0421 C19H11ClF2N2O3+ 5 388.0421 0.05
391.0211 C19H11Cl2F2N2O+ 11 391.0211 -0.08
392.9986 C21H8Cl2FN2O+ 10 392.9992 -1.71
396.0478 C21H11ClF2N2O2+ 4 396.0472 1.62
397.0118 C21H9Cl2F2N2+ 10 397.0105 3.17
403.0225 C20H11Cl2F2N2O+ 10 403.0211 3.49
406.0319 C22H9ClF2N2O2+ 6 406.0315 0.97
407.0398 C22H10ClF2N2O2+ 5 407.0393 1.16
408.0468 C22H11ClF2N2O2+ 4 408.0472 -0.89
413.0058 C21H9Cl2F2N2O+ 8 413.0055 0.81
417.0015 C20H9Cl2F2N2O2+ 9 417.0004 2.75
441.0009 C22H9Cl2F2N2O2+ 4 441.0004 1.16
443.0164 C22H11Cl2F2N2O2+ 4 443.016 0.89
444.9959 C21H9Cl2F2N2O3+ 3 444.9953 1.33
459.0113 C22H11Cl2F2N2O3+ 2 459.0109 0.84
468.9956 C23H9Cl2F2N2O3+ 2 468.9953 0.62
487.0063 C23H11Cl2F2N2O4+ 1 487.0058 0.9
505.017 C23H13Cl2F2N2O5+ 1 505.0164 1.15
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
161.9917 58680.4 60
224.0263 5009.3 5
225.0341 57249 58
229.0292 7945.1 8
241.0574 3215.6 3
253.029 58282.8 59
269.0243 6464.7 6
311.9789 3720.2 3
315.0726 4374.4 4
316.0809 26343 26
317.0886 16334.6 16
343.0677 63097.2 64
344.0761 12379 12
345.0831 19711.1 20
349.0339 4690.2 4
350.0428 3161.6 3
351.0495 13434.2 13
352.0575 44904.1 45
354.036 2832 2
356.0538 3137.5 3
360.0457 5841 5
361.0114 4411.9 4
361.0791 3491 3
372.0716 8074 8
373.0786 16928.1 17
375.0271 7299.7 7
377.0287 19422.8 19
380.052 13969.5 14
385.0112 16249.9 16
386.0184 3650.9 3
387.0266 25742.9 26
388.0421 7095 7
391.0211 9178.4 9
392.9986 3900.5 3
396.0478 5452.3 5
397.0118 10812 11
403.0225 6101 6
406.0319 115394.5 118
407.0398 5734.2 5
408.0468 15597 15
413.0058 36610.8 37
417.0015 16465.6 16
441.0009 48775.3 49
443.0164 240470.9 246
444.9959 41792.1 42
459.0113 194991.9 199
468.9956 44836.3 45
487.0063 186367 190
505.017 975796.5 999
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