ACCESSION: MSBNK-Athens_Univ-AU235704
RECORD_TITLE: Efavirenz; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.636 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$FOCUSED_ION: BASE_PEAK 491.2316
MS$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$SPLASH: splash10-014i-0690000000-19f860bf09f68ef6371f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  162.0101 C12H2O+ 5 162.01 0.22
  164.0265 C9H5FO2+ 5 164.0268 -1.72
  166.0637 C12H8N+ 4 166.0651 -8.6
  167.0716 C12H9N+ 3 167.073 -7.79
  168.0794 C12H10N+ 1 168.0808 -8.42
  169.0822 C11[13]CH10N+ 1 169.0847 -14.89
  170.0529 C12H7F+ 3 170.0526 1.67
  175.017 C13H3O+ 6 175.0178 -5
  185.045 C9H6F3N+ 4 185.0447 1.82
  185.0633 C12H8FN+ 4 185.0635 -1.19
  188.0249 C14H4O+ 6 188.0257 -3.99
  189.0387 C11H5F2N+ 5 189.0385 1.52
  190.0437 C8H10ClFNO+ 6 190.0429 4.09
  191.9997 C13HFO+ 6 192.0006 -4.79
  196.0539 C13H7FN+ 5 196.0557 -9.22
  197.063 C13H8FN+ 4 197.0635 -2.48
  198.0503 C10H8F2O2+ 5 198.0487 8.33
  200.0076 C9H5ClF2N+ 5 200.0073 1.41
  201.0336 C6H10ClF2NO2+ 6 201.0363 -13.09
  202.0403 C12H9ClN+ 5 202.0418 -7.65
  203.0348 C6H10[37]ClF2NO2+ 1 203.0339 4.55
  203.0468 C12H10ClN+ 3 203.0496 -13.68
  204.0386 C9H9ClF2N+ 6 204.0386 -0.23
  209.0465 C13H7NO2+ 3 209.0471 -3.25
  212.0063 C13H2F2O+ 6 212.0068 -2.63
  214.0451 C13H6F2N+ 5 214.0463 -5.35
  215.0545 C13H7F2N+ 4 215.0541 1.7
  216.0624 C13H8F2N+ 3 216.0619 1.98
  217.0688 C13H9F2N+ 3 217.0698 -4.62
  222.0521 C12H7F3N+ 4 222.0525 -2.04
  224.0071 C11H5ClF2N+ 6 224.0073 -0.93
  225.0081 C10[13]CH5ClF2N+ 1 225.0112 -14
  225.0164 C10[13]CH5ClF2N+ 1 225.0112 22.85
  226.0042 C11H5[37]ClF2N+ 1 226.0049 -3.07
  230.0172 C13H4F2O2+ 6 230.0174 -0.93
  232.0138 C12H7ClNO2+ 5 232.016 -9.33
  232.0299 C13H9ClO2+ 6 232.0286 5.81
  233.0175 C11[13]CH7ClNO2+ 1 233.0199 -10.44
  234.0095 C12H7[37]ClNO2+ 1 234.0136 -17.61
  234.0261 C13H9[37]ClO2+ 1 234.0262 -0.25
  235.0597 C13H8F3N+ 2 235.0603 -2.91
  236.0688 C13H9F3N+ 2 236.0682 2.8
  237.016 C12H6ClF2N+ 4 237.0151 3.73
  239.0128 C12H6[37]ClF2N+ 1 239.0127 0.12
  244.0129 C11H6ClF3N+ 5 244.0135 -2.68
  246.0099 C11H6[37]ClF3N+ 1 246.0111 -4.98
  250.0205 C13H8ClFO2+ 4 250.0191 5.41
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  162.0101 300 78
  164.0265 652 169
  166.0637 892 232
  167.0716 3092 805
  168.0794 3836 999
  169.0822 596 155
  170.0529 340 88
  175.017 708 184
  185.045 528 137
  185.0633 404 105
  188.0249 1140 296
  189.0387 1388 361
  190.0437 468 121
  191.9997 348 90
  196.0539 376 97
  197.063 868 226
  198.0503 328 85
  200.0076 376 97
  201.0336 1108 288
  202.0403 1064 277
  203.0348 408 106
  203.0468 392 102
  204.0386 540 140
  209.0465 792 206
  212.0063 912 237
  214.0451 336 87
  215.0545 832 216
  216.0624 1088 283
  217.0688 504 131
  222.0521 964 251
  224.0071 3660 953
  225.0081 528 137
  225.0164 300 78
  226.0042 1156 301
  230.0172 408 106
  232.0138 1248 325
  232.0299 1044 271
  233.0175 304 79
  234.0095 352 91
  234.0261 492 128
  235.0597 616 160
  236.0688 576 150
  237.016 764 198
  239.0128 316 82
  244.0129 1156 301
  246.0099 340 88
  250.0205 744 193
//