ACCESSION: MSBNK-LCSB-LU063253
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 5080
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5079
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.369 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 292.098
MS$FOCUSED_ION: PRECURSOR_M/Z 454.0787
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6486822.277344
MS$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$SPLASH: splash10-014i-0390000000-0d18c8aaec6db8824b8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0505 C6H6N- 2 92.0506 -1.13
112.9856 C2F3O2- 2 112.9856 0.18
113.9891 C2H4ClFO2- 4 113.9889 1.49
125.0521 C6H6FN2- 5 125.052 0.15
135.0364 C7H4FN2- 5 135.0364 0.22
150.0236 C7H3FN2O- 8 150.0235 0.54
151.0313 C7H4FN2O- 8 151.0313 -0.05
161.0518 C9H6FN2- 8 161.052 -1.74
163.0313 C8H4FN2O- 9 163.0313 -0.23
165.0466 C8H6FN2O- 9 165.047 -2.5
176.039 C9H5FN2O- 11 176.0391 -0.86
177.0833 C10H10FN2- 8 177.0834 -0.02
189.0834 C11H10FN2- 10 189.0834 0.26
191.0988 C11H12FN2- 6 191.099 -0.83
199.0681 ClF3H15N2O4- 11 199.0678 1.69
199.0877 C12H11N2O- 9 199.0877 0.02
201.0834 C12H10FN2- 11 201.0834 0.41
219.0939 C12H12FN2O- 8 219.0939 -0.13
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
92.0505 5379.3 2
112.9856 9990.9 5
113.9891 3556.8 1
125.0521 3490 1
135.0364 89825.2 45
150.0236 21950.6 11
151.0313 501525 253
161.0518 3124.9 1
163.0313 6174.3 3
165.0466 5902.4 2
176.039 2795.2 1
177.0833 2810.9 1
189.0834 3504.1 1
191.0988 5404.4 2
199.0681 3881.4 1
199.0877 7602.4 3
201.0834 12973 6
219.0939 1978258.8 999
//
