ACCESSION: MSBNK-UFZ-WANA215005070APH
RECORD_TITLE: Efavirenz; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0uec-1190000000-87f150bd6c20ebc34034
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.74
  168.0815 C12H10N+ 1 168.0808 4.02
  203.0504 C12H8FO2+ 2 203.0503 0.68
  217.0706 C10H10F3NO+ 2 217.0709 -1.58
  220.0144 C9H6ClF3N+ 1 220.0135 3.7
  222.0542 C14H8NO2+ 1 222.055 -3.51
  232.0144 C10H6ClF3N+ 1 232.0135 3.57
  232.0328 C13H6F2O2+ 3 232.033 -0.83
  237.0768 C13H10F3N+ 1 237.076 3.29
  244.0143 C11H6ClF3N+ 1 244.0135 3.06
  250.0244 C10H8ClF3NO+ 2 250.0241 1.04
  252.0391 C13H7F3O2+ 3 252.0393 -0.71
  278.0178 C14H7ClF2NO+ 2 278.0179 -0.26
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0385 9668.1 575
  168.0815 7891.5 469
  203.0504 7117.9 423
  217.0706 1589.1 94
  220.0144 2658.4 158
  222.0542 2024.1 120
  232.0144 6985.4 415
  232.0328 3199.1 190
  237.0768 5125.7 305
  244.0143 16782.8 999
  250.0244 1989.3 118
  252.0391 3467.4 206
  278.0178 2399.9 142
//