ACCESSION: MSBNK-LCSB-LU068954
RECORD_TITLE: CP-532623; 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 689
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 5599
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5597
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-532623
CH$NAME: propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H27F9N2O3
CH$EXACT_MASS: 598.1878
CH$SMILES: CC[C@@H]1C[C@H](N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(C)=O)C2=C(C=CC(=C2)C(F)(F)F)N1C(=O)OC(C)C
CH$IUPAC: InChI=1S/C27H27F9N2O3/c1-5-20-12-23(21-11-17(25(28,29)30)6-7-22(21)38(20)24(40)41-14(2)3)37(15(4)39)13-16-8-18(26(31,32)33)10-19(9-16)27(34,35)36/h6-11,14,20,23H,5,12-13H2,1-4H3/t20-,23+/m1/s1
CH$LINK: PUBCHEM
CID:10145345
CH$LINK: INCHIKEY
TUPKOWFPVAXQFP-OFNKIYASSA-N
CH$LINK: CHEMSPIDER
8320854
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 19.739 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 249.1496
MS$FOCUSED_ION: PRECURSOR_M/Z 597.1805
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1128091
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: splash10-004i-0090000000-99a6ce77045802c418ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.39
58.0299 C2H4NO- 1 58.0298 0.84
193.0083 C16H- 7 193.0084 -0.24
197.0451 C2H7F8N- 4 197.0456 -2.88
199.0253 C9H4F3NO- 7 199.025 1.18
212.0696 C11H9F3N- 9 212.0693 1.52
213.0146 C16H2F- 8 213.0146 0
222.0173 C11H3F3NO- 8 222.0172 0.29
225.0406 C11H6F3NO- 8 225.0407 -0.23
227.0302 C17H4F- 9 227.0303 -0.26
229.0356 C10H6F3NO2- 7 229.0356 -0.02
234.0733 C5H11F7NO- 7 234.0734 -0.41
238.0851 C13H11F3N- 10 238.0849 0.62
242.0235 C11H4F4NO- 8 242.0235 0.2
253.0094 C10H3F6O- 8 253.0094 0.2
254.0796 C5H12F8NO- 10 254.0797 -0.13
262.0296 C11H5F5NO- 10 262.0297 -0.45
267.0751 C13H10F3N2O- 10 267.0751 0.08
375.0607 C21H9F6- 14 375.0614 -1.85
396.0449 C22H7F5NO- 14 396.0453 -1.08
436.0733 C25H12F4O3- 10 436.0728 1.12
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
57.0346 9480.3 41
58.0299 2463.1 10
193.0083 3514.1 15
197.0451 3406.5 14
199.0253 8038.5 35
212.0696 4600.6 20
213.0146 50949.8 222
222.0173 3024.9 13
225.0406 12015 52
227.0302 228613.5 999
229.0356 11587 50
234.0733 3918.7 17
238.0851 2244.4 9
242.0235 8588.6 37
253.0094 8478.8 37
254.0796 5529.4 24
262.0296 6916.9 30
267.0751 5447.4 23
375.0607 6042.6 26
396.0449 5588.5 24
436.0733 2842.3 12
//
