ACCESSION: MSBNK-Athens_Univ-AU235702
RECORD_TITLE: Efavirenz; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.643 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$FOCUSED_ION: BASE_PEAK 491.2313
MS$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$SPLASH: splash10-0frx-0190000000-8d97956ff14185e6be4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0732 C12H9N+ 2 167.073 1.71
  168.0794 C12H10N+ 1 168.0808 -8.1
  169.0821 C11[13]CH10N+ 1 169.0847 -15.26
  188.0262 C11H7ClN+ 6 188.0262 0.04
  201.034 C12H8ClN+ 5 201.034 0.25
  202.0398 C7H10ClF3O+ 5 202.0367 15.59
  203.0479 C12H10ClN+ 3 203.0496 -8.4
  204.0364 C7H10[37]ClF3O+ 1 204.0343 10.5
  205.0463 C9H10ClF2N+ 4 205.0464 -0.85
  217.068 C13H9F2N+ 3 217.0698 -7.97
  220.0125 C12H3F3O+ 5 220.0131 -2.35
  222.0131 C8H7ClF2NO2+ 6 222.0128 1.38
  222.0525 C12H7F3N+ 4 222.0525 0.09
  223.0579 C12H9F2O2+ 3 223.0565 6.03
  224.008 C11H3F3O2+ 5 224.008 0.3
  232.0126 C10H7ClF2O2+ 5 232.0097 12.64
  232.0303 C13H9ClO2+ 6 232.0286 7.38
  233.0131 C9[13]CH7ClF2O2+ 1 233.0136 -2.42
  234.0095 C10H7[37]ClF2O2+ 1 234.0073 9.44
  235.0584 C13H9F2O2+ 2 235.0565 8.02
  236.0678 C13H9F3N+ 2 236.0682 -1.5
  237.0751 C13H10F3N+ 1 237.076 -3.54
  238.0777 C12[13]CH10F3N+ 1 238.0799 -9.23
  244.0129 C11H6ClF3N+ 5 244.0135 -2.56
  245.016 C10[13]CH6ClF3N+ 1 245.0174 -5.71
  246.0107 C11H6[37]ClF3N+ 1 246.0111 -1.6
  247.0133 C11H7ClF3O+ 2 247.0132 0.31
  250.0243 C13H8ClFO2+ 4 250.0191 20.77
  252.0176 C13H8[37]ClFO2+ 1 252.0167 3.51
  252.0359 C10H10ClF3NO+ 4 252.0398 -15.42
  254.0381 C10H10[37]ClF3NO+ 1 254.0374 2.91
  263.0548 C14H8F3NO+ 1 263.0552 -1.85
  270.0294 C13H8ClF3N+ 2 270.0292 0.85
  272.045 C13H10ClF3N+ 1 272.0448 0.74
  278.0195 C11H8ClF3NO2+ 2 278.019 1.59
  280.0163 C11H8[37]ClF3NO2+ 1 280.0166 -1.14
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  167.0732 484 65
  168.0794 3980 536
  169.0821 468 63
  188.0262 452 60
  201.034 728 98
  202.0398 852 114
  203.0479 1604 216
  204.0364 384 51
  205.0463 928 125
  217.068 684 92
  220.0125 572 77
  222.0131 392 52
  222.0525 1176 158
  223.0579 392 52
  224.008 648 87
  232.0126 3564 480
  232.0303 1400 188
  233.0131 376 50
  234.0095 844 113
  235.0584 972 130
  236.0678 868 116
  237.0751 2708 364
  238.0777 444 59
  244.0129 7416 999
  245.016 864 116
  246.0107 1724 232
  247.0133 332 44
  250.0243 1012 136
  252.0176 380 51
  252.0359 1272 171
  254.0381 572 77
  263.0548 332 44
  270.0294 796 107
  272.045 936 126
  278.0195 996 134
  280.0163 400 53
//