ACCESSION: MSBNK-LCSB-LU048005
RECORD_TITLE: AVE9423; LC-ESI-QFT; MS2; CE: 75; 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 9125
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9123
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1779756.75
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-0249000000-cee2fa3138d68d964177
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.997 C3HO2+ 2 68.9971 -1.97
101.0198 C5H3F2+ 1 101.0197 0.37
105.0335 C7H5O+ 3 105.0335 0
116.9902 C5H3ClF+ 2 116.9902 0.36
126.0151 C6H2F2N+ 1 126.015 0.63
127.0227 C6H3F2N+ 1 127.0228 -0.79
134.9808 C5H2ClF2+ 1 134.9808 0.58
144.0256 C6H4F2NO+ 3 144.0255 0.32
152.0622 C12H8+ 5 152.0621 0.77
161.9917 C6H3ClF2N+ 3 161.9917 0.5
166.0653 C12H8N+ 7 166.0651 0.98
169.0648 C12H9O+ 6 169.0648 0.24
177.0573 C13H7N+ 8 177.0573 -0.03
178.0653 C13H8N+ 8 178.0651 0.93
179.073 C13H9N+ 6 179.073 0.43
180.0022 C6H5ClF2NO+ 7 180.0022 -0.33
189.0574 C14H7N+ 10 189.0573 0.66
190.0652 C14H8N+ 9 190.0651 0.59
201.0345 C12H6FO2+ 12 201.0346 -0.9
202.018 C12H7ClO+ 13 202.018 -0.17
202.0466 C12H6F2N+ 4 202.0463 1.66
204.0682 C14H8N2+ 8 204.0682 -0.01
205.0761 C14H9N2+ 6 205.076 0.46
206.0599 C14H8NO+ 9 206.06 -0.82
207.0678 C14H9NO+ 7 207.0679 -0.27
213.0344 C13H6FO2+ 13 213.0346 -1.26
214.0465 C13H6F2N+ 5 214.0463 1.01
218.0602 C15H8NO+ 9 218.06 0.94
224.0262 C14H7ClN+ 14 224.0262 0.37
225.0341 C14H8ClN+ 13 225.034 0.47
229.0292 C10H11Cl2N2+ 13 229.0294 -0.99
239.041 C14H5F2N2+ 8 239.0415 -2.05
240.0216 C11H10Cl2N2+ 14 240.0216 0.08
240.0494 C14H6F2N2+ 7 240.0494 0.01
241.0291 C14H8ClNO+ 14 241.0289 0.98
241.057 C14H7F2N2+ 5 241.0572 -0.66
245.0248 C10H9ClFNO3+ 15 245.025 -0.77
246.0551 C16H8NO2+ 9 246.055 0.77
248.0079 C13H5ClF2N+ 10 248.0073 2.54
253.0291 C15H8ClNO+ 14 253.0289 0.89
255.012 C14H5ClFN2+ 15 255.012 -0.09
269.0243 C12H11Cl2N2O+ 15 269.0243 -0.01
269.0635 C19H8FN+ 8 269.0635 -0.08
275.0184 C14H6ClF2N2+ 13 275.0182 0.87
287.0547 C19H7F2N+ 7 287.0541 1.95
288.0622 C19H8F2N+ 7 288.0619 0.96
289.0699 C19H9F2N+ 5 289.0698 0.39
290.0781 C19H10F2N+ 4 290.0776 1.83
291.0734 C18H9F2N2+ 5 291.0728 1.9
294.0587 C20H7FN2+ 10 294.0588 -0.33
295.0665 C20H8FN2+ 8 295.0666 -0.47
296.0741 C20H9FN2+ 6 296.0744 -1.12
297.0824 C20H10FN2+ 5 297.0823 0.49
298.09 C20H11FN2+ 4 298.0901 -0.37
302.0653 C19H8F2N2+ 8 302.065 0.83
303.0729 C19H9F2N2+ 5 303.0728 0.38
304.0808 C19H10F2N2+ 4 304.0807 0.35
305.089 C19H11F2N2+ 4 305.0885 1.61
307.0669 C21H8FN2+ 9 307.0666 1.11
312.0496 C20H6F2N2+ 9 312.0494 0.83
313.0562 C20H7F2N2+ 9 313.0572 -3.2
314.0654 C20H8F2N2+ 8 314.065 1.34
315.073 C20H9F2N2+ 7 315.0728 0.53
316.081 C20H10F2N2+ 5 316.0807 0.98
317.0887 C20H11F2N2+ 4 317.0885 0.55
319.0684 C21H13ClF+ 8 319.0684 -0.21
320.0764 C19H10F2N2O+ 6 320.0756 2.47
324.0386 C19H9ClF2N+ 11 324.0386 0.12
325.0766 C21H10FN2O+ 5 325.0772 -1.79
326.0644 C21H8F2N2+ 8 326.065 -1.83
327.0731 C21H9F2N2+ 7 327.0728 0.94
330.0355 C20H8ClFN2+ 15 330.0355 0.28
331.0665 C23H8FN2+ 9 331.0666 -0.24
332.0515 C20H8F2NO2+ 12 332.0518 -0.76
332.0752 C20H10F2N2O+ 7 332.0756 -1.05
333.0834 C20H11F2N2O+ 6 333.0834 0.02
343.0679 C21H9F2N2O+ 8 343.0677 0.58
344.0762 C21H10F2N2O+ 6 344.0756 1.7
345.0835 C21H11F2N2O+ 4 345.0834 0.34
346.0553 C22H12ClFO+ 10 346.0555 -0.6
349.0342 C20H8ClF2N2+ 14 349.0339 0.98
350.0425 C20H9ClF2N2+ 12 350.0417 2.43
351.0504 C20H10ClF2N2+ 10 351.0495 2.56
352.0576 C20H11ClF2N2+ 10 352.0573 0.79
359.039 C23H13Cl2+ 11 359.0389 0.33
360.0247 C15H12Cl2F2N2O2+ 12 360.0238 2.27
362.0415 C21H9ClF2N2+ 10 362.0417 -0.49
371.0633 C22H9F2N2O2+ 6 371.0627 1.81
372.0698 C22H10F2N2O2+ 5 372.0705 -1.75
373.0787 C22H11F2N2O2+ 4 373.0783 1.16
377.0285 C21H8ClF2N2O+ 12 377.0288 -0.61
378.0371 C23H13Cl2F+ 10 378.0373 -0.6
385.0107 C20H9Cl2F2N2+ 13 385.0105 0.41
397.0117 C21H9Cl2F2N2+ 10 397.0105 2.94
406.0312 C22H9ClF2N2O2+ 6 406.0315 -0.83
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
68.997 4911.3 10
101.0198 18711.6 38
105.0335 3130.2 6
116.9902 7297.3 14
126.0151 3026.3 6
127.0227 10974.6 22
134.9808 42857.8 87
144.0256 19360.9 39
152.0622 3139.2 6
161.9917 81648.2 166
166.0653 6039.9 12
169.0648 5584.5 11
177.0573 23497.1 48
178.0653 40641.1 83
179.073 4122 8
180.0022 6534.6 13
189.0574 3821.9 7
190.0652 130124 265
201.0345 4868.6 9
202.018 5248.2 10
202.0466 4317.6 8
204.0682 2663 5
205.0761 22986.3 46
206.0599 20897.2 42
207.0678 5988.9 12
213.0344 9274.2 18
214.0465 13132.7 26
218.0602 8719.7 17
224.0262 12940.6 26
225.0341 197992.5 404
229.0292 16669.2 34
239.041 3001.7 6
240.0216 11234.9 22
240.0494 4647.2 9
241.0291 10406.3 21
241.057 8428.5 17
245.0248 3140.4 6
246.0551 25566 52
248.0079 3372.2 6
253.0291 72302.4 147
255.012 5172.8 10
269.0243 11334.2 23
269.0635 2395.7 4
275.0184 12094.3 24
287.0547 7694.2 15
288.0622 7178.7 14
289.0699 9653.3 19
290.0781 60150.6 122
291.0734 21369.3 43
294.0587 16625.7 33
295.0665 21262.2 43
296.0741 13407.2 27
297.0824 74134.4 151
298.09 13420.6 27
302.0653 4729.2 9
303.0729 4689.2 9
304.0808 13248.8 27
305.089 14189 28
307.0669 5211.2 10
312.0496 2945.9 6
313.0562 9093.6 18
314.0654 61303.4 125
315.073 488870.2 999
316.081 199749.2 408
317.0887 55921.3 114
319.0684 5240.4 10
320.0764 4373.4 8
324.0386 7140.2 14
325.0766 21311.3 43
326.0644 5816.6 11
327.0731 28120.5 57
330.0355 12204.1 24
331.0665 6796.4 13
332.0515 16202.2 33
332.0752 5300.2 10
333.0834 6412.5 13
343.0679 263154.3 537
344.0762 28842.7 58
345.0835 6973.6 14
346.0553 6127.7 12
349.0342 66964.8 136
350.0425 17128.4 35
351.0504 9899.7 20
352.0576 12677.4 25
359.039 7912.4 16
360.0247 3993.8 8
362.0415 5541.1 11
371.0633 17661.4 36
372.0698 3920.2 8
373.0787 10703.3 21
377.0285 13986.3 28
378.0371 61103.7 124
385.0107 59122.7 120
397.0117 4424.3 9
406.0312 9551 19
//
