ACCESSION: MSBNK-LCSB-LU063203
RECORD_TITLE: AVE2865; LC-ESI-QFT; MS2; CE: 45; 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 9628
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9624
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 3410292.75
MS$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$SPLASH: splash10-014i-0690000000-ac04534a7445328c6ba8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.38
65.0386 C5H5+ 2 65.0386 -0.14
67.0542 C5H7+ 2 67.0542 -0.25
69.0335 C4H5O+ 2 69.0335 -0.21
69.0699 C5H9+ 2 69.0699 -0.22
92.0494 C6H6N+ 2 92.0495 -1.01
95.0491 C6H7O+ 5 95.0491 -0.14
137.051 C7H6FN2+ 5 137.051 0.11
151.0303 C7H4FN2O+ 8 151.0302 0.7
153.0459 C7H6FN2O+ 9 153.0459 0.34
165.0459 C8H6FN2O+ 9 165.0459 0.35
177.0458 C9H6FN2O+ 11 177.0459 -0.61
179.0614 C9H8FN2O+ 11 179.0615 -0.91
190.0539 C10H7FN2O+ 12 190.0537 1.02
191.0616 C10H8FN2O+ 12 191.0615 0.24
191.098 C11H12FN2+ 11 191.0979 0.67
197.0721 C9H10FN2O2+ 12 197.0721 0.1
200.0745 ClF3H16N2O4+ 12 200.0745 -0.01
203.0616 C11H8FN2O+ 13 203.0615 0.27
203.0977 C12H12FN2+ 10 203.0979 -0.89
209.0714 C10H12ClN3+ 11 209.0714 0.1
212.0508 C13H7FNO+ 11 212.0506 1.05
217.0771 C12H10FN2O+ 13 217.0772 -0.23
219.0928 C12H12FN2O+ 13 219.0928 0.03
229.0772 C13H10FN2O+ 14 229.0772 0.35
247.0878 C13H12FN2O2+ 13 247.0877 0.22
265.0983 C13H14FN2O3+ 12 265.0983 0.08
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.0542 14561.5 9
65.0386 5316.9 3
67.0542 148031 93
69.0335 17591.9 11
69.0699 21515.7 13
92.0494 3534.3 2
95.0491 23593.1 14
137.051 27022 17
151.0303 12314.5 7
153.0459 57665.2 36
165.0459 1573544.8 999
177.0458 3767.8 2
179.0614 5706 3
190.0539 6279.2 3
191.0616 61592.4 39
191.098 29435.8 18
197.0721 18482.4 11
200.0745 3723.8 2
203.0616 8595.9 5
203.0977 4892.1 3
209.0714 3573.1 2
212.0508 5756.8 3
217.0771 6666.3 4
219.0928 407492 258
229.0772 79325.2 50
247.0878 857325.5 544
265.0983 1234188.5 783
//
