ACCESSION: MSBNK-LCSB-LU068956
RECORD_TITLE: CP-532623; 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 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 5617
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5613
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 1359730.40625
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$SPLASH: splash10-02mi-3970000000-0199910f70c659309c3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0347 C3H5O- 1 57.0346 1.55
  58.0298 C2H4NO- 1 58.0298 -1.19
  68.9959 CF3- 1 68.9958 2
  167.0116 C9H2F3- 5 167.0114 1.03
  173.002 C8HF4- 6 173.002 0.25
  193.0085 C16H- 6 193.0084 0.79
  200.0127 CH3F9N- 7 200.0127 -0.17
  213.0141 C8H3F6- 8 213.0144 -1.4
  222.0175 C11H3F3NO- 8 222.0172 1.11
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0347 8463.7 545
  58.0298 2145.4 138
  68.9959 3582.3 230
  167.0116 12175.1 784
  173.002 15511.7 999
  193.0085 8531.4 549
  200.0127 10391.9 669
  213.0141 12224.5 787
  222.0175 7407.6 477
//