ACCESSION: MSBNK-LCSB-LU063206
RECORD_TITLE: AVE2865; 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 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 9536
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9531
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.374 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 3946674.8125
MS$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$SPLASH: splash10-000i-2900000000-5ecb2cfb12401cb7a028
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.52
53.0386 C4H5+ 1 53.0386 0.29
55.0543 C4H7+ 1 55.0542 0.58
57.0337 C3H5O+ 2 57.0335 3.23
65.0386 C5H5+ 2 65.0386 0.1
67.0542 C5H7+ 2 67.0542 0.09
69.0335 C4H5O+ 2 69.0335 0.68
69.0698 C5H9+ 2 69.0699 -0.77
79.0542 C6H7+ 3 79.0542 -0.3
80.0496 C5H6N+ 2 80.0495 1.98
83.0291 C5H4F+ 3 83.0292 -0.55
92.0495 C6H6N+ 2 92.0495 0.65
93.0573 C6H7N+ 2 93.0573 0.17
95.0493 C6H7O+ 4 95.0491 1.39
98.04 C5H5FN+ 2 98.0401 -0.37
108.0244 C6H3FN+ 3 108.0244 0.04
110.0401 C6H5FN+ 4 110.0401 0.6
110.06 C6H8NO+ 4 110.06 0.06
124.0194 C6H3FNO+ 5 124.0193 0.85
125.0511 C6H6FN2+ 5 125.051 1.32
126.0587 C6H7FN2+ 5 126.0588 -0.36
135.0354 C7H4FN2+ 5 135.0353 0.52
136.0556 C8H7FN+ 4 136.0557 -1.05
137.051 C7H6FN2+ 5 137.051 0.45
140.0506 C7H7FNO+ 5 140.0506 -0.12
145.051 ClFH13NO4+ 6 145.0512 -1.26
146.04 C9H5FN+ 6 146.0401 -0.6
147.0479 C9H6FN+ 6 147.0479 0.05
148.0557 C9H7FN+ 6 148.0557 0.06
149.0511 C8H6FN2+ 6 149.051 0.92
149.0634 C9H8FN+ 6 149.0635 -1.04
150.0589 C8H7FN2+ 6 150.0588 0.73
151.0302 C7H4FN2O+ 8 151.0302 0
151.0667 C8H8FN2+ 6 151.0666 0.55
152.0381 C7H5FN2O+ 8 152.038 0.62
153.0459 C7H6FN2O+ 9 153.0459 0.54
154.0656 C11H8N+ 8 154.0651 3.1
161.0633 C10H8FN+ 7 161.0635 -1.68
162.0591 C9H7FN2+ 7 162.0588 1.75
163.0303 C8H4FN2O+ 9 163.0302 0.78
163.0666 C9H8FN2+ 8 163.0666 0.17
165.046 C8H6FN2O+ 9 165.0459 0.72
172.0558 C11H7FN+ 8 172.0557 0.64
174.0714 C11H9FN+ 8 174.0714 0.05
174.9758 C7H2ClF2O+ 6 174.9757 0.52
175.0667 C10H8FN2+ 8 175.0666 0.43
176.0746 C10H9FN2+ 9 176.0744 1.23
177.0459 C9H6FN2O+ 10 177.0459 -0.01
178.0539 C9H7FN2O+ 11 178.0537 1.29
179.0616 C9H8FN2O+ 11 179.0615 0.54
181.0759 C12H9N2+ 10 181.076 -0.96
184.056 ClF3H14NO4+ 10 184.0558 1.27
185.0508 C11H6FN2+ 9 185.051 -0.59
186.059 C11H7FN2+ 10 186.0588 1.24
187.0668 C11H8FN2+ 10 187.0666 1.01
189.046 C10H6FN2O+ 13 189.0459 0.76
189.0823 C11H10FN2+ 10 189.0823 0.31
190.0538 C10H7FN2O+ 12 190.0537 0.62
191.0615 C10H8FN2O+ 12 191.0615 -0.32
191.0983 C11H12FN2+ 10 191.0979 1.87
201.0827 ClF3H17N2O4+ 11 201.0823 1.92
211.0668 CH15ClF3N2O4+ 12 211.0667 0.7
215.0616 C12H8FN2O+ 13 215.0615 0.28
217.0773 C12H10FN2O+ 13 217.0772 0.68
228.0694 C13H9FN2O+ 14 228.0693 0.06
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
53.0022 22091.3 13
53.0386 14570.7 8
55.0543 158422.3 97
57.0337 2174 1
65.0386 106059.9 65
67.0542 356879.4 220
69.0335 12656.6 7
69.0698 7053 4
79.0542 7501.7 4
80.0496 2754 1
83.0291 41923.5 25
92.0495 12487.5 7
93.0573 4525.2 2
95.0493 10688.1 6
98.04 12157.8 7
108.0244 82643.9 51
110.0401 170695.8 105
110.06 16359.6 10
124.0194 29736.3 18
125.0511 40031 24
126.0587 7489.3 4
135.0354 60900.7 37
136.0556 6765.6 4
137.051 1617546.1 999
140.0506 6680.9 4
145.051 16471.8 10
146.04 3523.7 2
147.0479 3303.2 2
148.0557 60001.3 37
149.0511 112049.8 69
149.0634 19794.2 12
150.0589 35673.5 22
151.0302 33561.2 20
151.0667 5404.7 3
152.0381 22314.4 13
153.0459 62555 38
154.0656 5219.9 3
161.0633 5147.5 3
162.0591 4168.3 2
163.0303 69242.1 42
163.0666 58379.8 36
165.046 328713.2 203
172.0558 3493.6 2
174.0714 4827.9 2
174.9758 4894.3 3
175.0667 10184.2 6
176.0746 8732.8 5
177.0459 7133.2 4
178.0539 7421.5 4
179.0616 2768.6 1
181.0759 2728.2 1
184.056 14062.5 8
185.0508 3912.7 2
186.059 9109.4 5
187.0668 12477.5 7
189.046 31833.8 19
189.0823 6706.8 4
190.0538 5046.5 3
191.0615 33102.1 20
191.0983 15257.3 9
201.0827 16334 10
211.0668 5503.7 3
215.0616 3033.8 1
217.0773 4566.1 2
228.0694 6201.3 3
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