ACCESSION: MSBNK-LCSB-LU068952
RECORD_TITLE: CP-532623; LC-ESI-QFT; MS2; CE: 30; 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 5625
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5622
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 1225390.125
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: splash10-0059-0090000000-517abd02fa75b61076a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0298 C2H4NO- 1 58.0298 -0.14
213.0144 C8H3F6- 8 213.0144 -0.18
224.0695 C12H9F3N- 10 224.0693 1.22
227.0302 C9H5F6- 9 227.0301 0.3
228.1002 C4H14F8N- 8 228.1004 -0.74
238.0849 C13H11F3N- 10 238.0849 0.11
253.0093 C10H3F6O- 8 253.0094 -0.22
254.0799 C13H11F3NO- 8 254.0798 0.26
267.0752 C13H10F3N2O- 9 267.0751 0.42
271.0199 C10H5F6O2- 10 271.0199 -0.03
280.0949 C7H14F8NO- 10 280.0953 -1.39
283.0438 C11H7F6NO- 10 283.0437 0.27
284.0518 C19H7FNO- 10 284.0517 0.41
294.1312 C16H18F2NO2- 10 294.1311 0.34
309.0857 C15H12F3N2O2- 10 309.0856 0.32
310.0311 C20H5FNO2- 10 310.031 0.42
314.1374 C16H19F3NO2- 10 314.1373 0.31
369.1444 C18H20F3N2O3- 16 369.1432 3.32
375.0611 C21H9F6- 13 375.0614 -0.71
396.0452 C22H7F5NO- 13 396.0453 -0.31
415.0733 C21H11F8- 12 415.0738 -1.21
435.08 C21H12F9- 11 435.0801 -0.16
436.0749 C20H11F9N- 10 436.0753 -1.09
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
58.0298 20588.6 12
213.0144 25459.2 16
224.0695 9971.5 6
227.0302 1584548.1 999
228.1002 10984.1 6
238.0849 4906.7 3
253.0093 31900.2 20
254.0799 296099.4 186
267.0752 32883.1 20
271.0199 5461.7 3
280.0949 11763.7 7
283.0438 815646.8 514
284.0518 55032.1 34
294.1312 39354.1 24
309.0857 17363.2 10
310.0311 36792.6 23
314.1374 157181.1 99
369.1444 3608.3 2
375.0611 16877.7 10
396.0452 13042.4 8
415.0733 14038.7 8
435.08 19190.6 12
436.0749 6627.3 4
//
