ACCESSION: MSBNK-Athens_Univ-AU235703
RECORD_TITLE: Efavirenz; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.643 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$FOCUSED_ION: BASE_PEAK 491.2311
MS$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$SPLASH: splash10-0v4l-0290000000-75f8ce5c6382ba905ca7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0726 C12H9N+ 2 167.073 -1.9
  168.0797 C12H10N+ 1 168.0808 -6.28
  169.0837 C11[13]CH10N+ 1 169.0847 -6.06
  188.0243 C14H4O+ 7 188.0257 -7.35
  189.0328 C14H5O+ 6 189.0335 -3.56
  197.0613 C13H9O2+ 5 197.0597 8.04
  201.0337 C12H8ClN+ 6 201.034 -1.59
  202.0407 C12H9ClN+ 4 202.0418 -5.69
  203.0473 C12H10ClN+ 3 203.0496 -11.27
  205.0489 C12H10[37]ClN+ 1 205.0472 8.3
  212.0062 C13H2F2O+ 6 212.0068 -2.89
  215.0515 C13H8FO2+ 4 215.0503 5.45
  216.0636 C10H9F3NO+ 2 216.0631 2.38
  217.068 C13H9F2N+ 3 217.0698 -8.29
  220.0134 C9H6ClF3N+ 5 220.0135 -0.57
  222.0506 C12H8F2O2+ 4 222.0487 8.43
  224.0055 C11H5ClF2N+ 6 224.0073 -8.15
  225.0106 C10[13]CH5ClF2N+ 1 225.0112 -2.52
  226.0025 C11H5[37]ClF2N+ 1 226.0049 -10.59
  230.0176 C13H4F2O2+ 6 230.0174 0.79
  232.0128 C12H7ClNO2+ 5 232.016 -13.65
  232.0329 C13H6F2O2+ 6 232.033 -0.66
  233.0227 C11[13]CH7ClNO2+ 1 233.0199 12.03
  233.0372 C13H10ClO2+ 5 233.0364 3.31
  234.0085 C12H7[37]ClNO2+ 1 234.0136 -21.92
  234.028 C13H5F3O+ 5 234.0287 -2.93
  235.0589 C13H8F3N+ 2 235.0603 -6.24
  236.0678 C13H9F3N+ 2 236.0682 -1.44
  237.015 C12H6ClF2N+ 4 237.0151 -0.54
  237.0718 C13H10F3N+ 1 237.076 -17.73
  244.013 C14H6ClFO+ 5 244.0086 18.14
  245.0124 C13[13]CH6ClFO+ 1 245.0125 -0.47
  246.0092 C14H6[37]ClFO+ 1 246.0062 12.45
  250.0222 C13H7ClF2N+ 4 250.023 -2.85
  251.025 C12[13]CH7ClF2N+ 1 251.0269 -7.5
  252.0191 C13H7[37]ClF2N+ 1 252.0206 -5.9
  252.0375 C13H9ClF2N+ 4 252.0386 -4.44
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  167.0726 916 209
  168.0797 4364 999
  169.0837 644 147
  188.0243 1036 237
  189.0328 464 106
  197.0613 336 76
  201.0337 1168 267
  202.0407 1636 374
  203.0473 1016 232
  205.0489 344 78
  212.0062 556 127
  215.0515 372 85
  216.0636 300 68
  217.068 772 176
  220.0134 560 128
  222.0506 1960 448
  224.0055 2952 675
  225.0106 484 110
  226.0025 756 173
  230.0176 360 82
  232.0128 2548 583
  232.0329 900 206
  233.0227 304 69
  233.0372 344 78
  234.0085 864 197
  234.028 684 156
  235.0589 508 116
  236.0678 580 132
  237.015 340 77
  237.0718 640 146
  244.013 3644 834
  245.0124 624 142
  246.0092 1000 228
  250.0222 1416 324
  251.025 328 75
  252.0191 620 141
  252.0375 360 82
//