ACCESSION: MSBNK-LCSB-LU068953
RECORD_TITLE: CP-532623; 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 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 5626
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5624
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 1421626.65625
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-eedf22fbe9e5cd098963
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -0.79
58.0298 C2H4NO- 1 58.0298 0.06
68.9957 CF3- 1 68.9958 -1.32
197.0455 C2H7F8N- 6 197.0456 -0.4
212.0696 C11H9F3N- 9 212.0693 1.59
213.0145 C8H3F6- 8 213.0144 0.1
224.0693 C12H9F3N- 8 224.0693 0.06
225.0407 C11H6F3NO- 8 225.0407 -0.16
227.0302 C17H4F- 9 227.0303 -0.33
228.1004 C4H14F8N- 8 228.1004 0.06
229.036 C10H6F3NO2- 8 229.0356 1.58
234.0733 C5H11F7NO- 7 234.0734 -0.54
241.0458 C10H7F6- 10 241.0457 0.27
253.0092 C10H3F6O- 9 253.0094 -0.7
254.0799 C13H11F3NO- 8 254.0798 0.14
262.0293 C11H5F5NO- 10 262.0297 -1.26
267.0754 C13H10F3N2O- 8 267.0751 1.33
280.0952 C7H14F8NO- 10 280.0953 -0.41
294.1313 C16H18F2NO2- 10 294.1311 0.54
310.031 C20H5FNO2- 10 310.031 0.22
375.0619 C21H9F6- 12 375.0614 1.24
435.0796 C21H12F9- 10 435.0801 -1.21
436.0734 C25H12F4O3- 10 436.0728 1.4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
57.0345 4541.6 4
58.0298 6918.4 7
68.9957 4251.7 4
197.0455 4844.6 5
212.0696 5449.5 5
213.0145 52061.2 56
224.0693 36695.6 40
225.0407 18061.5 19
227.0302 915781.8 999
228.1004 6194.2 6
229.036 13217.4 14
234.0733 4107.7 4
241.0458 9479.7 10
253.0092 17624.9 19
254.0799 124910.1 136
262.0293 13845.4 15
267.0754 20008.4 21
280.0952 3192.8 3
294.1313 14531.7 15
310.031 17544.1 19
375.0619 13552.1 14
435.0796 8859.6 9
436.0734 5090.1 5
//
