ACCESSION: MSBNK-LCSB-LU063205
RECORD_TITLE: AVE2865; 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 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 9578
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9573
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.374 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 2809434.0625
MS$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$SPLASH: splash10-014r-2900000000-267278282f51a9d9dc82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.59
53.0387 C4H5+ 1 53.0386 1.73
55.0543 C4H7+ 1 55.0542 0.51
57.0336 C3H5O+ 2 57.0335 1.76
65.0386 C5H5+ 2 65.0386 0.1
67.0542 C5H7+ 2 67.0542 -0.02
69.0335 C4H5O+ 2 69.0335 -0.54
69.0699 C5H9+ 2 69.0699 0.23
79.0542 C6H7+ 2 79.0542 -0.88
80.0496 C5H6N+ 2 80.0495 1.79
83.0291 C5H4F+ 3 83.0292 -0.37
92.0495 C6H6N+ 2 92.0495 0.23
93.0574 C6H7N+ 2 93.0573 0.99
95.0492 C6H7O+ 5 95.0491 0.18
98.0399 C5H5FN+ 2 98.0401 -1.77
105.0335 C7H5O+ 5 105.0335 -0.14
108.0243 C6H3FN+ 3 108.0244 -0.52
110.0401 C6H5FN+ 4 110.0401 0.32
110.0601 C6H8NO+ 4 110.06 0.97
124.0195 C6H3FNO+ 5 124.0193 1.1
125.051 C6H6FN2+ 5 125.051 0.65
126.0588 C6H7FN2+ 5 126.0588 0
135.0353 C7H4FN2+ 5 135.0353 0.3
136.0558 C8H7FN+ 4 136.0557 0.75
137.051 C7H6FN2+ 5 137.051 0.56
140.0508 C7H7FNO+ 5 140.0506 1.3
145.051 ClFH13NO4+ 6 145.0512 -1.04
146.0403 C9H5FN+ 6 146.0401 2.01
147.048 C9H6FN+ 6 147.0479 0.77
148.0556 C9H7FN+ 6 148.0557 -0.86
149.0511 C8H6FN2+ 6 149.051 0.82
149.0635 C9H8FN+ 6 149.0635 -0.22
150.0589 C8H7FN2+ 6 150.0588 0.73
151.0302 C7H4FN2O+ 9 151.0302 0.2
151.0668 C8H8FN2+ 6 151.0666 1.05
152.038 C7H5FN2O+ 8 152.038 -0.28
153.0459 C7H6FN2O+ 9 153.0459 0.24
154.0654 C11H8N+ 7 154.0651 1.71
161.0633 C10H8FN+ 7 161.0635 -1.68
162.0589 C9H7FN2+ 8 162.0588 0.81
163.0303 C8H4FN2O+ 9 163.0302 0.32
163.0666 C9H8FN2+ 8 163.0666 0.08
165.046 C8H6FN2O+ 9 165.0459 0.72
172.0559 C11H7FN+ 9 172.0557 1.35
174.0715 C11H9FN+ 9 174.0714 0.93
174.9758 C7H2ClF2O+ 6 174.9757 0.61
175.0666 C10H8FN2+ 8 175.0666 -0.26
176.0745 C10H9FN2+ 8 176.0744 0.36
177.0823 C10H10FN2+ 8 177.0823 0.46
178.0535 C9H7FN2O+ 11 178.0537 -1.28
179.0612 C9H8FN2O+ 11 179.0615 -1.59
181.0757 C12H9N2+ 10 181.076 -1.8
185.0514 C11H6FN2+ 10 185.051 2.3
186.0592 C11H7FN2+ 10 186.0588 2.14
187.0667 C11H8FN2+ 10 187.0666 0.27
189.0459 C10H6FN2O+ 12 189.0459 0.19
189.0822 C11H10FN2+ 10 189.0823 -0.09
190.0537 C10H7FN2O+ 12 190.0537 -0.1
191.0616 C10H8FN2O+ 12 191.0615 0.4
191.0979 C11H12FN2+ 10 191.0979 0.19
197.0719 C9H10FN2O2+ 11 197.0721 -0.83
200.0746 ClF3H16N2O4+ 12 200.0745 0.38
201.0824 ClF3H17N2O4+ 12 201.0823 0.4
203.0616 C11H8FN2O+ 13 203.0615 0.57
204.0695 C11H9FN2O+ 13 204.0693 0.6
212.0508 C13H7FNO+ 11 212.0506 0.69
215.0615 C12H8FN2O+ 13 215.0615 -0.01
219.0929 C12H12FN2O+ 13 219.0928 0.31
228.0689 C13H9FN2O+ 15 228.0693 -1.88
229.0773 C13H10FN2O+ 13 229.0772 0.49
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
53.0022 15510.4 14
53.0387 6746.8 6
55.0543 158839.8 145
57.0336 3213.6 2
65.0386 77728.6 70
67.0542 416931 380
69.0335 24491.8 22
69.0699 20199.6 18
79.0542 5597.1 5
80.0496 2610.1 2
83.0291 7325.4 6
92.0495 16234.9 14
93.0574 3846.9 3
95.0492 20745.6 18
98.0399 3377.5 3
105.0335 2605.7 2
108.0243 14559.8 13
110.0401 38061.7 34
110.0601 14875.2 13
124.0195 12306.9 11
125.051 24173.4 22
126.0588 6313.5 5
135.0353 31780.6 29
136.0558 3305.1 3
137.051 1093872.1 999
140.0508 2681.7 2
145.051 3424.3 3
146.0403 2446 2
147.048 2858.6 2
148.0556 32141.2 29
149.0511 56001.8 51
149.0635 13922.1 12
150.0589 25869.7 23
151.0302 37485.6 34
151.0668 8761.8 8
152.038 16886.8 15
153.0459 88370.8 80
154.0654 2744.4 2
161.0633 3006.3 2
162.0589 3552.9 3
163.0303 82708.4 75
163.0666 47412.6 43
165.046 908256.4 829
172.0559 2897.9 2
174.0715 3748.5 3
174.9758 4923.9 4
175.0666 6703 6
176.0745 6275.8 5
177.0823 3092.9 2
178.0535 10524.3 9
179.0612 4537.8 4
181.0757 2626.4 2
185.0514 2438.9 2
186.0592 3578.1 3
187.0667 10653.8 9
189.0459 21473.4 19
189.0822 7806.7 7
190.0537 11459.5 10
191.0616 111118.9 101
191.0979 53377 48
197.0719 5469.4 4
200.0746 26564.6 24
201.0824 29019.8 26
203.0616 16058.7 14
204.0695 10150.4 9
212.0508 5588 5
215.0615 2825.5 2
219.0929 61419.7 56
228.0689 4004.4 3
229.0773 66368.4 60
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