ACCESSION: MSBNK-LCSB-LU063256
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 5073
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5069
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.369 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 7236531.167969
MS$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$SPLASH: splash10-0udr-0900000000-1787d6ca10c2c598094f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0037 C3N- 1 50.0036 1.42
76.0193 C5H2N- 2 76.0193 0.54
102.0224 C6H2N2- 2 102.0223 0.63
103.0301 C6H3N2- 3 103.0302 -0.47
110.0412 C6H5FN- 4 110.0412 0.37
115.0303 C7H3N2- 5 115.0302 1.35
124.0443 C6H5FN2- 5 124.0442 0.37
125.0522 C6H6FN2- 5 125.052 1.56
131.0251 C7H3N2O- 5 131.0251 0.26
134.0412 C8H5FN- 4 134.0412 0.52
135.0364 C7H4FN2- 5 135.0364 0.33
147.0201 C7H3N2O2- 7 147.02 0.82
148.0444 C8H5FN2- 6 148.0442 0.86
149.0361 C4H8ClN3O- 7 149.0361 -0.37
149.052 C8H6FN2- 6 149.052 -0.25
150.0235 C7H3FN2O- 8 150.0235 0.03
151.0313 C7H4FN2O- 9 151.0313 0.15
161.052 C9H6FN2- 8 161.052 -0.22
163.0314 C8H4FN2O- 9 163.0313 0.71
176.0393 C9H5FN2O- 11 176.0391 0.79
180.034 C8H5FN2O2- 10 180.0341 -0.46
189.0839 C11H10FN2- 10 189.0834 2.84
219.094 C12H12FN2O- 8 219.0939 0.56
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
50.0037 5710.9 24
76.0193 8694.7 37
102.0224 15377.2 65
103.0301 10402.6 44
110.0412 3032.7 12
115.0303 9123.5 38
124.0443 7269.2 30
125.0522 6581.8 28
131.0251 53755.2 228
134.0412 3519.9 14
135.0364 202582.7 862
147.0201 2563 10
148.0444 7191 30
149.0361 4551.9 19
149.052 14465.8 61
150.0235 132119.3 562
151.0313 234755.1 999
161.052 12570.4 53
163.0314 23740.1 101
176.0393 2167.1 9
180.034 11338.4 48
189.0839 2751 11
219.094 15328 65
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