ACCESSION: MSBNK-LCSB-LU068955
RECORD_TITLE: CP-532623; LC-ESI-QFT; MS2; CE: 75; 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 5639
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5637
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 1373010.828125
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$SPLASH: splash10-0itc-1290000000-8747cbc2730def3b3bc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.55
  58.0299 C2H4NO- 1 58.0298 0.32
  167.0117 C9H2F3- 5 167.0114 1.58
  173.0021 C8HF4- 6 173.002 0.78
  193.0084 C16H- 7 193.0084 0
  199.0251 C9H4F3NO- 7 199.025 0.03
  200.0128 CH3F9N- 7 200.0127 0.14
  213.0146 C16H2F- 8 213.0146 -0.07
  222.0173 C11H3F3NO- 8 222.0172 0.56
  224.0693 C12H9F3N- 8 224.0693 0.06
  227.0301 C9H5F6- 9 227.0301 0.23
  242.0237 C11H4F4NO- 8 242.0235 1.02
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0346 8112.2 326
  58.0299 2081.6 83
  167.0117 7451.8 299
  173.0021 5318.3 213
  193.0084 7506.5 301
  199.0251 3166.9 127
  200.0128 12961.1 521
  213.0146 24836.1 999
  222.0173 8086.1 325
  224.0693 5641.8 226
  227.0301 22035.5 886
  242.0237 5704 229
//