ACCESSION: MSBNK-LCSB-LU063254
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 5043
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5042
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.369 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 6662119.130859
MS$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$SPLASH: splash10-0gb9-0960000000-fbae5222190575a576ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0346 C4H5O- 2 69.0346 0.16
92.0507 C6H6N- 2 92.0506 1.19
103.0301 C6H3N2- 3 103.0302 -0.55
110.0413 C6H5FN- 3 110.0412 1.13
112.9856 C2F3O2- 2 112.9856 0.18
124.044 C6H5FN2- 4 124.0442 -1.72
125.052 C6H6FN2- 4 125.052 -0.64
131.025 C7H3N2O- 5 131.0251 -0.33
134.0412 C8H5FN- 4 134.0412 0.52
135.0364 C7H4FN2- 5 135.0364 0.33
148.0443 C8H5FN2- 5 148.0442 0.35
149.0517 C8H6FN2- 6 149.052 -2.4
150.0235 C7H3FN2O- 8 150.0235 0.23
151.0313 C7H4FN2O- 8 151.0313 0.05
161.0523 C9H6FN2- 7 161.052 1.76
163.0314 C8H4FN2O- 9 163.0313 0.33
165.0469 C8H6FN2O- 9 165.047 -0.37
175.0675 C10H8FN2- 9 175.0677 -1.02
176.0392 C9H5FN2O- 10 176.0391 0.18
177.0834 C10H10FN2- 8 177.0834 0.15
180.0343 C8H5FN2O2- 10 180.0341 1.15
189.0832 C11H10FN2- 9 189.0834 -0.87
191.0991 C11H12FN2- 6 191.099 0.29
199.0877 C12H11N2O- 9 199.0877 0.09
201.0834 C12H10FN2- 11 201.0834 0.34
219.0939 C12H12FN2O- 8 219.0939 -0.06
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
69.0346 2915.1 3
92.0507 2392.6 2
103.0301 3095.7 3
110.0413 4577.9 5
112.9856 2719.4 3
124.044 12176.1 14
125.052 8928.5 10
131.025 18782.5 22
134.0412 4120.7 5
135.0364 244020.2 296
148.0443 5628.7 6
149.0517 10049.3 12
150.0235 88581 107
151.0313 613618.2 745
161.0523 11673.1 14
163.0314 18560.4 22
165.0469 17431.9 21
175.0675 2601.1 3
176.0392 20987.8 25
177.0834 4416.9 5
180.0343 9932.7 12
189.0832 13504.2 16
191.0991 6258.8 7
199.0877 7692.9 9
201.0834 11361.6 13
219.0939 822696.7 999
//
