ACCESSION: MSBNK-UFZ-WANA215003B085PH
RECORD_TITLE: Efavirenz; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Efavirenz
CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one
CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₉ClF₃NO₂
CH$EXACT_MASS: 315.027390868
CH$SMILES: FC(F)(F)C1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1
CH$IUPAC: InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)
CH$LINK: CAS 1814-69-3
CH$LINK: PUBCHEM CID:3203
CH$LINK: INCHIKEY XPOQHMRABVBWPR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3091
CH$LINK: COMPTOX DTXSID00861416

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.331 min

MS$FOCUSED_ION: BASE_PEAK 316.036
MS$FOCUSED_ION: PRECURSOR_M/Z 316.0347
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2360470.75
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 3.11.2

PK$SPLASH: splash10-0fef-1090000000-ab2d824af237584a7cc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.31
  203.0506 C12H8FO2+ 2 203.0503 1.73
  217.0704 C10H10F3NO+ 2 217.0709 -2.5
  220.0144 C9H6ClF3N+ 1 220.0135 3.7
  222.0539 C14H8NO2+ 1 222.055 -4.96
  232.0144 C10H6ClF3N+ 1 232.0135 3.57
  232.0329 C13H6F2O2+ 3 232.033 -0.7
  237.0769 C13H10F3N+ 1 237.076 3.68
  244.0144 C11H6ClF3N+ 1 244.0135 3.37
  270.0299 C13H8ClF3N+ 1 270.0292 2.53
  272.0457 C13H10ClF3N+ 1 272.0448 3.31
  278.0189 C11H8ClF3NO2+ 2 278.019 -0.31
  298.0244 C14H8ClF3NO+ 1 298.0241 0.86
  316.036 C14H10ClF3NO2+ 1 316.0347 4.31
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0385 11315.4 492
  203.0506 6594.1 287
  217.0704 1254 54
  220.0144 3961.4 172
  222.0539 2140.5 93
  232.0144 9675.6 421
  232.0329 2429.8 105
  237.0769 11350.3 494
  244.0144 22930 999
  270.0299 1924.2 83
  272.0457 18758.1 817
  278.0189 3073.3 133
  298.0244 2097.6 91
  316.036 6013.3 261
//