ACCESSION: MSBNK-LCSB-LU063204
RECORD_TITLE: AVE2865; 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 632
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 9586
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9581
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: AVE2865
CH$NAME: 1-{2-[3-(2-Chloro-4,5-Difluoro-Benzoyl)-Ureido]-4-Fluoro-Phenyl}-Piperidine-4-Carboxylic Acid
CH$NAME: 1-[2-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]-4-fluorophenyl]piperidine-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H17ClF3N3O4
CH$EXACT_MASS: 455.0860
CH$SMILES: OC(=O)C1CCN(CC1)C1=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C=C(F)C=C1
CH$IUPAC: InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)
CH$LINK: PUBCHEM
CID:12148754
CH$LINK: INCHIKEY
KAJJGOCSAXKXBD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10631476
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.374 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 456.0932
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3489875.71875
MS$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$SPLASH: splash10-014i-2920000000-11d0ada7012a5dde9e87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.88
53.0386 C4H5+ 1 53.0386 -0.36
55.0543 C4H7+ 1 55.0542 0.65
65.0386 C5H5+ 2 65.0386 0.45
67.0542 C5H7+ 2 67.0542 -0.02
69.0335 C4H5O+ 2 69.0335 -0.1
69.0699 C5H9+ 2 69.0699 0.34
79.0542 C6H7+ 3 79.0542 -0.01
92.0494 C6H6N+ 2 92.0495 -0.6
95.0492 C6H7O+ 4 95.0491 1.07
105.0336 C7H5O+ 6 105.0335 1.31
108.0243 C6H3FN+ 3 108.0244 -1.3
110.0402 C6H5FN+ 3 110.0401 1.5
113.0597 C6H9O2+ 6 113.0597 0.35
125.051 C6H6FN2+ 5 125.051 0.34
126.0588 C6H7FN2+ 5 126.0588 0.55
135.0355 C7H4FN2+ 5 135.0353 1.54
137.051 C7H6FN2+ 5 137.051 0.45
148.0556 C9H7FN+ 6 148.0557 -0.45
149.0512 C8H6FN2+ 6 149.051 1.43
149.0639 C9H8FN+ 6 149.0635 2.44
150.059 C8H7FN2+ 6 150.0588 1.65
151.0303 C7H4FN2O+ 9 151.0302 0.4
151.0669 C8H8FN2+ 6 151.0666 1.76
152.0378 C7H5FN2O+ 8 152.038 -1.79
153.0459 C7H6FN2O+ 9 153.0459 0.24
163.0303 C8H4FN2O+ 9 163.0302 0.69
163.0667 C9H8FN2+ 8 163.0666 0.73
165.046 C8H6FN2O+ 9 165.0459 0.63
174.9757 C7H2ClF2O+ 6 174.9757 0.18
177.046 C9H6FN2O+ 11 177.0459 0.68
177.0825 C10H10FN2+ 9 177.0823 1.32
178.0539 C9H7FN2O+ 11 178.0537 1.04
179.0617 C9H8FN2O+ 11 179.0615 1.13
184.056 ClF3H14NO4+ 10 184.0558 0.94
187.067 C11H8FN2+ 10 187.0666 1.9
189.0823 C11H10FN2+ 10 189.0823 -0.01
190.0538 C10H7FN2O+ 12 190.0537 0.46
191.0616 C10H8FN2O+ 12 191.0615 0.48
191.098 C11H12FN2+ 10 191.0979 0.51
197.072 C9H10FN2O2+ 11 197.0721 -0.59
200.0747 ClF3H16N2O4+ 12 200.0745 0.83
201.0824 ClF3H17N2O4+ 12 201.0823 0.48
203.0615 C11H8FN2O+ 13 203.0615 -0.03
203.098 C12H12FN2+ 11 203.0979 0.38
204.0694 C11H9FN2O+ 13 204.0693 0.07
209.0714 C10H12ClN3+ 11 209.0714 0.1
211.0667 CH15ClF3N2O4+ 12 211.0667 0.05
212.0507 C13H7FNO+ 11 212.0506 0.33
217.0772 C12H10FN2O+ 13 217.0772 -0.02
219.0929 C12H12FN2O+ 13 219.0928 0.59
228.0694 C13H9FN2O+ 14 228.0693 0.06
229.0773 C13H10FN2O+ 13 229.0772 0.49
247.0879 C13H12FN2O2+ 14 247.0877 0.53
265.0984 C13H14FN2O3+ 13 265.0983 0.42
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
53.0022 7364.3 3
53.0386 2402.1 1
55.0543 108360.7 56
65.0386 32785.5 16
67.0542 434257 224
69.0335 32443.9 16
69.0699 30682 15
79.0542 3054.6 1
92.0494 11989.9 6
95.0492 31435.9 16
105.0336 6067.5 3
108.0243 2586.4 1
110.0402 6583.1 3
113.0597 5274.6 2
125.051 8357.6 4
126.0588 3365.7 1
135.0355 6420.3 3
137.051 389522.1 201
148.0556 13057.8 6
149.0512 18726.1 9
149.0639 3705.4 1
150.059 9766.5 5
151.0303 41116.1 21
151.0669 6261.5 3
152.0378 5948.3 3
153.0459 105995.8 54
163.0303 51410.1 26
163.0667 22334.3 11
165.046 1929916.8 999
174.9757 5504.5 2
177.046 17139.9 8
177.0825 3272.4 1
178.0539 7384 3
179.0617 9988.5 5
184.056 5692.7 2
187.067 8596.4 4
189.0823 3809.9 1
190.0538 14289.1 7
191.0616 160581.3 83
191.098 88609 45
197.072 16054.1 8
200.0747 19386.6 10
201.0824 28999.9 15
203.0615 17124.8 8
203.098 3431.6 1
204.0694 15204 7
209.0714 7440 3
211.0667 7597.6 3
212.0507 22137.1 11
217.0772 20385 10
219.0929 330812.7 171
228.0694 3312.1 1
229.0773 146003.2 75
247.0879 247325.3 128
265.0984 102645.7 53
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