ACCESSION: MSBNK-Athens_Univ-AU235759
RECORD_TITLE: Efavirenz; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2357

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: 315.0273909
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

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.627 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 314.0187
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0201
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0006-0090000000-9d7c1c401cf0c6b7e0bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.9924 C4H4ClFNO2- 4 151.992 2.53
  200.0284 C9H8ClFNO- 5 200.0284 0.23
  202.0039 C12HF3- 7 202.0036 1.74
  202.0208 C9H8ClFO2- 6 202.0202 2.61
  206.0195 C8H7ClF2NO- 6 206.019 2.71
  208.042 C13H6NO2- 2 208.0404 7.87
  210.0115 C13H5ClN- 6 210.0116 -0.62
  216.0217 C12H7ClNO- 5 216.0222 -2.22
  218.0189 C12H7[37]ClNO- 1 218.0187 1.1
  221.9913 C8H4ClF3NO- 6 221.9939 -11.61
  223.9904 C8H4[37]ClF3NO- 1 223.9904 -0.14
  226.0038 C14HF3- 6 226.0036 1.03
  241.9963 C11H5ClF2O2- 5 241.9952 4.69
  243.9927 C11H5[37]ClF2O2- 1 243.9917 4.42
  244.016 C11H6ClF3N- 5 244.0146 5.63
  246.0098 C11H6[37]ClF3N- 1 246.0111 -5.33
  247.9757 C9H2ClF3NO2- 2 247.9732 10.29
  250.0235 C13H7ClF2N- 4 250.0241 -2.42
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  151.9924 468 215
  200.0284 456 209
  202.0039 432 198
  202.0208 600 275
  206.0195 400 183
  208.042 1080 496
  210.0115 336 154
  216.0217 896 412
  218.0189 444 204
  221.9913 976 448
  223.9904 408 187
  226.0038 548 252
  241.9963 1540 708
  243.9927 488 224
  244.016 2172 999
  246.0098 1140 524
  247.9757 372 171
  250.0235 680 312
//