ACCESSION: MSBNK-LCSB-LU048006
RECORD_TITLE: AVE9423; LC-ESI-QFT; MS2; CE: 90; 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 9077
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9075
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 3157147.8125
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: splash10-014l-0569000000-33d3697c1963d07c4dd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.997 C3HO2+ 2 68.9971 -0.86
101.0197 C5H3F2+ 1 101.0197 -0.31
116.9902 C5H3ClF+ 2 116.9902 -0.03
126.0151 C6H2F2N+ 1 126.015 0.75
127.0229 C6H3F2N+ 1 127.0228 0.54
134.9809 C5H2ClF2+ 1 134.9808 0.69
144.0257 C6H4F2NO+ 3 144.0255 1.06
152.0623 C12H8+ 5 152.0621 1.67
161.9917 C6H3ClF2N+ 3 161.9917 0.5
166.0653 C12H8N+ 7 166.0651 0.98
169.0649 C12H9O+ 6 169.0648 0.78
177.0573 C13H7N+ 8 177.0573 0.05
178.0653 C13H8N+ 8 178.0651 0.84
179.0728 C13H9N+ 7 179.073 -0.6
180.0024 C6H5ClF2NO+ 6 180.0022 0.95
189.0574 C14H7N+ 10 189.0573 0.74
190.0652 C14H8N+ 9 190.0651 0.51
201.0347 C12H6FO2+ 12 201.0346 0.46
202.0181 C12H7ClO+ 13 202.018 0.29
202.0463 C12H6F2N+ 5 202.0463 -0.01
204.0682 C14H8N2+ 8 204.0682 0.22
205.0762 C14H9N2+ 6 205.076 0.91
206.0601 C14H8NO+ 9 206.06 0.15
207.068 C14H9NO+ 7 207.0679 0.83
214.0464 C13H6F2N+ 5 214.0463 0.58
218.0598 C15H8NO+ 9 218.06 -1.02
224.0264 C14H7ClN+ 14 224.0262 0.92
225.0342 C14H8ClN+ 13 225.034 0.94
234.0557 C12H11ClN2O+ 9 234.0554 1.05
239.0418 C14H5F2N2+ 7 239.0415 1.27
240.0213 C11H10Cl2N2+ 14 240.0216 -0.88
240.0495 C14H6F2N2+ 7 240.0494 0.78
241.0291 C14H8ClNO+ 14 241.0289 0.66
241.0579 C14H7F2N2+ 5 241.0572 2.89
248.0072 C13H5ClF2N+ 9 248.0073 -0.35
253.029 C15H8ClNO+ 14 253.0289 0.52
255.0119 C14H5ClFN2+ 15 255.012 -0.15
268.0431 C18H5FN2+ 10 268.0431 -0.03
269.064 C19H8FN+ 7 269.0635 1.62
275.0184 C14H6ClF2N2+ 13 275.0182 0.75
287.054 C19H7F2N+ 7 287.0541 -0.28
288.0631 C19H8F2N+ 6 288.0619 3.92
289.0711 C19H9F2N+ 4 289.0698 4.72
290.0785 C19H10F2N+ 4 290.0776 3.19
291.0731 C18H9F2N2+ 5 291.0728 0.85
294.0589 C20H7FN2+ 10 294.0588 0.29
295.0668 C20H8FN2+ 8 295.0666 0.56
297.0825 C20H10FN2+ 5 297.0823 0.79
298.0904 C20H11FN2+ 4 298.0901 1.06
302.065 C19H8F2N2+ 8 302.065 0.12
303.072 C19H9F2N2+ 7 303.0728 -2.84
304.0805 C19H10F2N2+ 5 304.0807 -0.66
305.0892 C19H11F2N2+ 3 305.0885 2.51
307.0671 C21H8FN2+ 9 307.0666 1.6
312.0488 C20H6F2N2+ 11 312.0494 -1.71
313.0569 C20H7F2N2+ 8 313.0572 -0.76
314.0652 C20H8F2N2+ 9 314.065 0.66
315.0731 C20H9F2N2+ 7 315.0728 0.72
316.0809 C20H10F2N2+ 6 316.0807 0.78
317.0891 C20H11F2N2+ 4 317.0885 2
320.0756 C19H10F2N2O+ 7 320.0756 0
324.0386 C19H9ClF2N+ 11 324.0386 -0.07
325.0776 C21H10FN2O+ 7 325.0772 1.21
326.0655 C21H8F2N2+ 8 326.065 1.63
327.0739 C21H9F2N2+ 7 327.0728 3.18
330.0355 C20H8ClFN2+ 15 330.0355 0.18
331.0435 C20H9ClFN2+ 13 331.0433 0.7
331.0671 C23H8FN2+ 9 331.0666 1.6
332.0516 C20H8F2NO2+ 12 332.0518 -0.57
333.0838 C20H11F2N2O+ 5 333.0834 1.3
343.0679 C21H9F2N2O+ 8 343.0677 0.49
344.0748 C21H10F2N2O+ 5 344.0756 -2.2
346.0559 C22H12ClFO+ 9 346.0555 1.16
349.0345 C20H8ClF2N2+ 14 349.0339 1.77
350.0419 C20H9ClF2N2+ 13 350.0417 0.68
365.006 C17H9Cl2F2N2O+ 13 365.0055 1.47
371.0629 C22H9F2N2O2+ 6 371.0627 0.74
377.029 C21H8ClF2N2O+ 12 377.0288 0.61
385.0108 C20H9Cl2F2N2+ 13 385.0105 0.57
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
68.997 3990.8 7
101.0197 16793.8 32
116.9902 5728.1 11
126.0151 3026.5 5
127.0229 18065.9 34
134.9809 52751.1 101
144.0257 9881.6 19
152.0623 7028.2 13
161.9917 30754.8 59
166.0653 16330.8 31
169.0649 24699.4 47
177.0573 58632.3 113
178.0653 71952.9 138
179.0728 2935.7 5
180.0024 5950.6 11
189.0574 16657.4 32
190.0652 286600.6 553
201.0347 7627.8 14
202.0181 6293 12
202.0463 5431.7 10
204.0682 3558 6
205.0762 31028.4 59
206.0601 25130.2 48
207.068 4732.4 9
214.0464 28130 54
218.0598 6293.7 12
224.0264 15153.3 29
225.0342 91161.4 176
234.0557 4831 9
239.0418 10471.9 20
240.0213 7486.9 14
240.0495 15414.3 29
241.0291 4261.8 8
241.0579 5306.1 10
248.0072 6841.8 13
253.029 19675.5 38
255.0119 9617.4 18
268.0431 5134.2 9
269.064 26015.9 50
275.0184 7096 13
287.054 36882.2 71
288.0631 25394.6 49
289.0711 23174.8 44
290.0785 43533.6 84
291.0731 24800.6 47
294.0589 84627.8 163
295.0668 67675.1 130
297.0825 85916.4 165
298.0904 7112.5 13
302.065 7770 15
303.072 9761.6 18
304.0805 12354.5 23
305.0892 8376 16
307.0671 4964.9 9
312.0488 8387.3 16
313.0569 26320.1 50
314.0652 130146.5 251
315.0731 517191.9 999
316.0809 116430.1 224
317.0891 9399.1 18
320.0756 2583.8 4
324.0386 5095.5 9
325.0776 16070.7 31
326.0655 8572.2 16
327.0739 11101.4 21
330.0355 17199 33
331.0435 26519.7 51
331.0671 5597.6 10
332.0516 3584.5 6
333.0838 2969 5
343.0679 73444.5 141
344.0748 12963.1 25
346.0559 4370.2 8
349.0345 33683.3 65
350.0419 6379.4 12
365.006 5640.2 10
371.0629 4106 7
377.029 3550 6
385.0108 6775.4 13
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