ACCESSION: MSBNK-Athens_Univ-AU235706
RECORD_TITLE: Efavirenz; LC-ESI-QTOF; MS2; CE: Ramp 21.9-32.9 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.9-32.9 eV
AC$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 10.649 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$FOCUSED_ION: BASE_PEAK 491.2326
MS$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$SPLASH: splash10-0gi3-0290000000-9a84259682b665a59796
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 2 53.0386 -1.54
  167.071 C12H9N+ 3 167.073 -11.84
  168.0792 C12H10N+ 1 168.0808 -9.63
  169.0833 C11[13]CH10N+ 1 169.0847 -8.27
  185.0443 C9H6F3N+ 6 185.0447 -2.3
  188.0242 C14H4O+ 7 188.0257 -7.71
  189.0372 C5H10ClF2NO2+ 7 189.0363 5.16
  190.0461 C11H6F2N+ 5 190.0463 -1.06
  201.0332 C12H8ClN+ 5 201.034 -3.85
  202.0409 C7H10ClF3O+ 4 202.0367 20.8
  203.0311 C12H8[37]ClN+ 1 203.0316 -2.51
  203.0475 C10H10ClF2+ 3 203.0434 20.45
  204.0349 C7H10[37]ClF3O+ 1 204.0343 2.94
  205.044 C10H10[37]ClF2+ 1 205.041 14.83
  209.0414 C8H10ClF2NO+ 6 209.0413 0.35
  212.0069 C13H2F2O+ 6 212.0068 0.27
  216.0616 C13H8F2N+ 3 216.0619 -1.33
  217.0708 C10H10F3NO+ 3 217.0709 -0.3
  220.0106 C9H7ClF2O2+ 5 220.0097 3.82
  222.0509 C12H7F3N+ 4 222.0525 -7.47
  223.0576 C12H9F2O2+ 3 223.0565 4.97
  224.007 C11H5ClF2N+ 6 224.0073 -1.37
  225.0094 C10[13]CH5ClF2N+ 1 225.0112 -8.04
  226.0036 C11H5[37]ClF2N+ 1 226.0049 -5.67
  232.0122 C10H6ClF3N+ 5 232.0135 -5.72
  233.0168 C9[13]CH6ClF3N+ 1 233.0174 -2.97
  234.0118 C10H6[37]ClF3N+ 1 234.0111 2.85
  235.0597 C13H8F3N+ 2 235.0603 -2.74
  236.0678 C13H9F3N+ 2 236.0682 -1.57
  237.0147 C12H6ClF2N+ 4 237.0151 -1.63
  237.0747 C13H10F3N+ 1 237.076 -5.54
  244.0119 C11H6ClF3N+ 5 244.0135 -6.9
  245.0185 C10[13]CH6ClF3N+ 1 245.0174 4.5
  246.0096 C11H6[37]ClF3N+ 1 246.0111 -6.26
  250.0227 C13H8ClFO2+ 4 250.0191 14.39
  251.0263 C13H9ClFO2+ 4 251.027 -2.6
  252.0161 C13H8[37]ClFO2+ 1 252.0167 -2.5
  252.0338 C13H10ClFO2+ 4 252.0348 -3.92
  270.0303 C13H8ClF3N+ 2 270.0292 4.3
  272.0435 C13H10ClF3N+ 1 272.0448 -4.76
  278.0146 C14H7ClF2NO+ 2 278.0179 -11.66
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0385 1428 251
  167.071 1252 220
  168.0792 5664 999
  169.0833 868 153
  185.0443 348 61
  188.0242 896 158
  189.0372 320 56
  190.0461 300 52
  201.0332 900 158
  202.0409 1008 177
  203.0311 388 68
  203.0475 1536 270
  204.0349 368 64
  205.044 588 103
  209.0414 444 78
  212.0069 704 124
  216.0616 600 105
  217.0708 568 100
  220.0106 492 86
  222.0509 1400 246
  223.0576 376 66
  224.007 2544 448
  225.0094 312 55
  226.0036 820 144
  232.0122 2452 432
  233.0168 344 60
  234.0118 848 149
  235.0597 476 83
  236.0678 908 160
  237.0147 384 67
  237.0747 1432 252
  244.0119 5032 887
  245.0185 608 107
  246.0096 1484 261
  250.0227 1400 246
  251.0263 360 63
  252.0161 356 62
  252.0338 676 119
  270.0303 604 106
  272.0435 312 55
  278.0146 488 86
//