ACCESSION: MSBNK-Athens_Univ-AU235758
RECORD_TITLE: Efavirenz; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 NEGATIVE
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 10.649 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 314.0194
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0201
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-0006-0090000000-2a6b6bbe3ebf03152b20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
151.9892 C10O2- 4 151.9904 -7.88
161.0219 C7H4F3O- 5 161.022 -0.72
200.0254 C10H7ClF2- 5 200.021 22.02
202.005 C14H2O2- 7 202.006 -5.23
202.0162 C10H7[37]ClF2- 1 202.0175 -6.35
208.0376 C11H5F3N- 5 208.038 -1.73
214.0442 C13H7FO2- 3 214.0436 3.18
216.0218 C12H7ClNO- 5 216.0222 -1.55
217.023 C13H7ClF- 3 217.0226 1.96
218.0167 C12H7[37]ClNO- 1 218.0187 -8.87
221.9907 C14F2O- 6 221.9923 -7.24
226.0063 C13H5ClNO- 5 226.0065 -0.88
228.0018 C13H4ClFN- 6 228.0022 -1.46
230.0196 C7H8ClF3NO2- 6 230.0201 -2.28
241.9973 C13H5ClNO2- 5 242.0014 -16.97
243.0038 C12[13]CH5ClNO2- 1 243.0042 -1.91
243.9963 C13H5[37]ClNO2- 1 243.9979 -6.5
244.0163 C13H7ClNO2- 5 244.0171 -3.09
245.021 C12[13]CH7ClNO2- 1 245.0199 4.42
246.0138 C13H7[37]ClNO2- 1 246.0136 0.98
247.0191 C13H7ClFNO- 5 247.0206 -5.9
247.9739 C9H2ClF3NO2- 2 247.9732 3.09
250.0238 C13H7ClF2N- 4 250.0241 -1.17
251.0267 C13H8ClF2N- 2 251.0319 -20.46
252.0203 C13H7[37]ClF2N- 1 252.0206 -0.89
253.9968 C12H5ClF2O2- 3 253.9952 6.59
270.0277 C13H8ClF3N- 1 270.0303 -9.74
274.0025 C12H6ClF3O2- 2 274.0014 4.21
296.0141 C14H6ClF3NO- 1 296.0095 15.24
314.0201 C14H8ClF3NO2- 1 314.0201 -0.03
316.017 C14H8[37]ClF3NO2- 1 316.0166 1.33
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
151.9892 688 80
161.0219 788 92
200.0254 1252 146
202.005 392 45
202.0162 540 63
208.0376 724 84
214.0442 484 56
216.0218 1320 154
217.023 460 53
218.0167 540 63
221.9907 940 109
226.0063 592 69
228.0018 340 39
230.0196 532 62
241.9973 3896 455
243.0038 560 65
243.9963 1552 181
244.0163 8544 999
245.021 1612 188
246.0138 3356 392
247.0191 376 43
247.9739 684 79
250.0238 2364 276
251.0267 544 63
252.0203 488 57
253.9968 428 50
270.0277 380 44
274.0025 368 43
296.0141 304 35
314.0201 1520 177
316.017 672 78
//
