ACCESSION: MSBNK-Athens_Univ-AU235705
RECORD_TITLE: Efavirenz; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.655 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 491.2315
MS$FOCUSED_ION: PRECURSOR_M/Z 316.0347
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0940000000-5edc0d7a0d9baea74fe7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.0269 C8H4F2+ 5 138.0276 -5.06
  140.0482 C10H6N+ 3 140.0495 -8.95
  141.0686 C11H9+ 2 141.0699 -9.07
  151.0168 C11H3O+ 6 151.0178 -6.64
  162.0104 C9H5ClN+ 5 162.0105 -0.54
  164.0231 C4H8ClF3O+ 5 164.021 12.93
  166.0634 C12H8N+ 4 166.0651 -10.12
  167.0712 C12H9N+ 3 167.073 -10.77
  168.0798 C12H10N+ 1 168.0808 -5.84
  169.0318 C11H4FN+ 6 169.0322 -2.39
  170.0525 C12H7F+ 3 170.0526 -0.76
  172.9945 C8H4ClF2+ 3 172.9964 -10.78
  174.008 C13H2O+ 6 174.01 -11.38
  182.0375 C6H10ClFNO2+ 6 182.0379 -1.82
  184.055 C12H7FN+ 4 184.0557 -3.58
  185.0617 C12H8FN+ 5 185.0635 -9.66
  188.0254 C14H4O+ 6 188.0257 -1.39
  189.0375 C11H5F2N+ 7 189.0385 -5.11
  190.0425 C11H7FO2+ 5 190.0425 0.36
  191.9989 C10H5ClO2+ 7 191.9973 8.65
  195.0469 C13H6FN+ 5 195.0479 -5.23
  196.0527 C13H8O2+ 4 196.0519 4.22
  197.0621 C13H8FN+ 5 197.0635 -7.01
  198.0688 C13H10O2+ 4 198.0675 6.17
  200.0063 C12H2F2O+ 6 200.0068 -2.53
  201.0313 C7H9ClF3O+ 6 201.0289 12.09
  202.0397 C12H9ClN+ 5 202.0418 -10.37
  203.0495 C12H10ClN+ 3 203.0496 -0.39
  209.0436 C11H6F3N+ 6 209.0447 -5.12
  212.0056 C13H2F2O+ 6 212.0068 -5.93
  214.0441 C10H10ClFNO+ 5 214.0429 5.53
  215.0523 C13H7F2N+ 4 215.0541 -8.31
  216.0611 C13H8F2N+ 3 216.0619 -3.7
  217.065 C13H10FO2+ 2 217.0659 -4.16
  222.0519 C12H7F3N+ 4 222.0525 -2.88
  224.0076 C11H5ClF2N+ 6 224.0073 1.41
  226.0046 C11H5[37]ClF2N+ 1 226.0049 -1.38
  230.017 C13H6ClFN+ 6 230.0167 0.96
  232.0174 C12H7ClNO2+ 4 232.016 6.13
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  138.0269 792 220
  140.0482 460 128
  141.0686 468 130
  151.0168 320 89
  162.0104 564 157
  164.0231 464 129
  166.0634 1304 363
  167.0712 3584 999
  168.0798 2320 646
  169.0318 404 112
  170.0525 304 84
  172.9945 388 108
  174.008 348 97
  182.0375 324 90
  184.055 348 97
  185.0617 400 111
  188.0254 988 275
  189.0375 1672 466
  190.0425 484 134
  191.9989 640 178
  195.0469 516 143
  196.0527 760 211
  197.0621 612 170
  198.0688 380 105
  200.0063 312 86
  201.0313 436 121
  202.0397 840 234
  203.0495 352 98
  209.0436 372 103
  212.0056 604 168
  214.0441 544 151
  215.0523 632 176
  216.0611 1040 289
  217.065 420 117
  222.0519 732 204
  224.0076 1712 477
  226.0046 532 148
  230.017 392 109
  232.0174 384 107
//