ACCESSION: MSBNK-LCSB-LU048004
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 9146
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9144
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.513 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 2652376
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: splash10-00or-0139100000-e5cb225eeabbcf87c2d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.997 C3HO2+ 2 68.9971 -1.2
101.0199 C5H3F2+ 1 101.0197 1.8
105.0333 C7H5O+ 3 105.0335 -1.67
127.0227 C6H3F2N+ 1 127.0228 -0.49
134.9806 C5H2ClF2+ 1 134.9808 -1
144.0256 C6H4F2NO+ 3 144.0255 0.64
161.9918 C6H3ClF2N+ 3 161.9917 0.59
178.0655 C13H8N+ 8 178.0651 2.04
180.0022 C6H5ClF2NO+ 8 180.0022 -0.41
190.0651 C14H8N+ 9 190.0651 0.03
205.0765 C14H9N2+ 5 205.076 2.17
206.0602 C14H8NO+ 9 206.06 0.81
213.0343 C13H6FO2+ 13 213.0346 -1.48
224.0265 C14H7ClN+ 14 224.0262 1.46
225.0341 C14H8ClN+ 13 225.034 0.74
229.0292 C10H11Cl2N2+ 13 229.0294 -0.79
234.0552 C12H11ClN2O+ 8 234.0554 -0.84
240.0214 C11H10Cl2N2+ 14 240.0216 -0.75
241.0573 C14H7F2N2+ 6 241.0572 0.67
245.0251 C10H9ClFNO3+ 15 245.025 0.66
246.0544 C16H8NO2+ 8 246.055 -2.14
253.029 C15H8ClNO+ 14 253.0289 0.59
268.043 C18H5FN2+ 10 268.0431 -0.38
269.0242 C12H11Cl2N2O+ 14 269.0243 -0.47
290.0782 C19H10F2N+ 4 290.0776 2.25
291.0723 C18H9F2N2+ 6 291.0728 -1.77
296.0745 C20H9FN2+ 6 296.0744 0.22
297.0822 C20H10FN2+ 5 297.0823 -0.23
303.0727 C19H9F2N2+ 6 303.0728 -0.42
304.0815 C19H10F2N2+ 4 304.0807 2.76
305.0895 C19H11F2N2+ 3 305.0885 3.41
311.9789 C14H6Cl2F2NO+ 11 311.9789 0.02
314.0651 C20H8F2N2+ 9 314.065 0.27
315.073 C20H9F2N2+ 7 315.0728 0.43
316.081 C20H10F2N2+ 5 316.0807 0.98
317.0888 C20H11F2N2+ 4 317.0885 1.13
319.0686 C21H13ClF+ 8 319.0684 0.46
324.0392 C19H9ClF2N+ 9 324.0386 1.82
325.077 C21H10FN2O+ 6 325.0772 -0.38
327.0733 C21H9F2N2+ 6 327.0728 1.41
331.0433 C20H9ClFN2+ 13 331.0433 0.06
331.0669 C23H8FN2+ 9 331.0666 0.87
332.0753 C20H10F2N2O+ 8 332.0756 -0.68
344.0757 C21H10F2N2O+ 6 344.0756 0.46
345.0835 C21H11F2N2O+ 4 345.0834 0.16
349.0342 C20H8ClF2N2+ 14 349.0339 1.07
350.0421 C20H9ClF2N2+ 12 350.0417 1.21
351.0494 C20H10ClF2N2+ 12 351.0495 -0.31
352.0576 C20H11ClF2N2+ 10 352.0573 0.79
354.0363 C22H6F2NO2+ 14 354.0361 0.39
356.053 C19H11ClF2N2O+ 9 356.0522 2.22
359.0389 C23H13Cl2+ 11 359.0389 0.16
360.0238 C15H12Cl2F2N2O2+ 12 360.0238 -0.1
360.0463 C21H10ClFN2O+ 9 360.046 0.77
361.0104 C18H9Cl2F2N2+ 13 361.0105 -0.35
361.078 C21H11F2N2O2+ 4 361.0783 -0.93
362.0424 C21H9ClF2N2+ 11 362.0417 2.04
365.0063 C17H9Cl2F2N2O+ 13 365.0055 2.22
371.0631 C22H9F2N2O2+ 6 371.0627 1.24
372.0714 C22H10F2N2O2+ 5 372.0705 2.43
373.0784 C22H11F2N2O2+ 4 373.0783 0.18
375.0266 C19H11Cl2F2N2+ 11 375.0262 1.08
377.0289 C21H8ClF2N2O+ 12 377.0288 0.2
378.037 C23H13Cl2F+ 10 378.0373 -0.84
380.052 C21H11ClF2N2O+ 6 380.0522 -0.54
385.0108 C20H9Cl2F2N2+ 13 385.0105 0.73
386.0195 C20H10Cl2F2N2+ 11 386.0184 2.99
387.0276 C20H11Cl2F2N2+ 10 387.0262 3.74
388.0426 C19H11ClF2N2O3+ 5 388.0421 1.47
391.0213 C19H11Cl2F2N2O+ 11 391.0211 0.39
392.9992 C21H8Cl2FN2O+ 10 392.9992 -0.08
396.0481 C21H11ClF2N2O2+ 4 396.0472 2.24
397.011 C21H9Cl2F2N2+ 10 397.0105 1.25
403.021 C20H11Cl2F2N2O+ 11 403.0211 -0.14
406.0321 C22H9ClF2N2O2+ 6 406.0315 1.35
407.0396 C22H10ClF2N2O2+ 5 407.0393 0.71
408.0469 C22H11ClF2N2O2+ 4 408.0472 -0.59
413.006 C21H9Cl2F2N2O+ 8 413.0055 1.25
417.0011 C20H9Cl2F2N2O2+ 9 417.0004 1.65
441.0018 C22H9Cl2F2N2O2+ 4 441.0004 3.16
443.0164 C22H11Cl2F2N2O2+ 4 443.016 0.82
444.9956 C21H9Cl2F2N2O3+ 3 444.9953 0.64
459.0115 C22H11Cl2F2N2O3+ 2 459.0109 1.24
468.9986 C23H9Cl2F2N2O3+ 1 468.9953 6.99
505.0168 C23H13Cl2F2N2O5+ 1 505.0164 0.79
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
68.997 4053.1 13
101.0199 5146.6 16
105.0333 2790.6 8
127.0227 4443.1 14
134.9806 13380.3 43
144.0256 19092.6 61
161.9918 150240.5 483
178.0655 12909.5 41
180.0022 6545.2 21
190.0651 20958.4 67
205.0765 4096 13
206.0602 6788.4 21
213.0343 7283.8 23
224.0265 11943.6 38
225.0341 221089.8 711
229.0292 25872.8 83
234.0552 9849.2 31
240.0214 5599.7 18
241.0573 8032.3 25
245.0251 3988.3 12
246.0544 10792.6 34
253.029 118400.3 380
268.043 3490.7 11
269.0242 24225.6 77
290.0782 21324 68
291.0723 2984 9
296.0745 3194.2 10
297.0822 27301.1 87
303.0727 3316.7 10
304.0815 3604.7 11
305.0895 6039 19
311.9789 9795.4 31
314.0651 9841.1 31
315.073 120067.6 386
316.081 164001.4 527
317.0888 106957.1 343
319.0686 7558.1 24
324.0392 4526.1 14
325.077 12417.5 39
327.0733 14079.7 45
331.0433 9518.9 30
331.0669 4597.2 14
332.0753 8123.7 26
344.0757 41718.3 134
345.0835 33653.4 108
349.0342 41566.3 133
350.0421 15970.5 51
351.0494 27302.9 87
352.0576 90904.9 292
354.0363 8705.1 27
356.053 5409.1 17
359.0389 4813.3 15
360.0238 3471.1 11
360.0463 21969.6 70
361.0104 13730.9 44
361.078 2987.1 9
362.0424 3018.9 9
365.0063 12180.3 39
371.0631 16900.7 54
372.0714 13937.7 44
373.0784 50713 163
375.0266 9492 30
377.0289 36912.6 118
378.037 310631.4 999
380.052 8708.8 28
385.0108 92286.6 296
386.0195 13271.1 42
387.0276 12696 40
388.0426 13550.9 43
391.0213 3122.7 10
392.9992 8327.7 26
396.0481 4488.1 14
397.011 17744.1 57
403.021 4881.1 15
406.0321 124132.8 399
407.0396 6220 20
408.0469 7024.1 22
413.006 15528.9 49
417.0011 6753.6 21
441.0018 4970.8 15
443.0164 47167.3 151
444.9956 7322.9 23
459.0115 23420.1 75
468.9986 3068 9
505.0168 24629.4 79
//
