ACCESSION: MSBNK-LCSB-LU068951
RECORD_TITLE: CP-532623; LC-ESI-QFT; MS2; CE: 15; 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 5627
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 1527351.941406
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$SPLASH: splash10-0059-0091000000-9aabf78ffc47e4f7c1bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0298 C2H4NO- 1 58.0298 -0.14
  213.0146 C16H2F- 8 213.0146 0.15
  227.0301 C9H5F6- 9 227.0301 0.23
  241.0453 C10H7F6- 10 241.0457 -1.95
  254.0797 C5H12F8NO- 9 254.0797 0.29
  271.0196 C10H5F6O2- 8 271.0199 -1.16
  283.0438 C11H7F6NO- 10 283.0437 0.27
  284.0517 C19H7FNO- 10 284.0517 -0.12
  309.0857 C15H12F3N2O2- 10 309.0856 0.32
  310.0311 C20H5FNO2- 10 310.031 0.42
  314.1375 C16H19F3NO2- 10 314.1373 0.5
  369.1433 C18H20F3N2O3- 14 369.1432 0.42
  415.073 C21H11F8- 12 415.0738 -2.16
  435.0796 C21H12F9- 10 435.0801 -1.14
  436.0744 C20H11F9N- 10 436.0753 -2.14
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.0298 5413.3 3
  213.0146 4233.1 2
  227.0301 1707600.9 999
  241.0453 12650.2 7
  254.0797 79683.8 46
  271.0196 4883.2 2
  283.0438 1062778.4 621
  284.0517 131675.7 77
  309.0857 23282.8 13
  310.0311 9480.4 5
  314.1375 367565.7 215
  369.1433 84514.3 49
  415.073 5304 3
  435.0796 5114.8 2
  436.0744 6225.2 3
//