ACCESSION: MSBNK-Athens_Univ-AU235701
RECORD_TITLE: Efavirenz; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.662 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$FOCUSED_ION: BASE_PEAK 491.2317
MS$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: splash10-01b9-0093000000-e59b5e63ea3f99b00b64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
168.0801 C12H10N+ 1 168.0808 -3.93
203.0476 C12H10ClN+ 3 203.0496 -10.16
220.0107 C9H7ClF2O2+ 5 220.0097 4.53
222.053 C12H7F3N+ 4 222.0525 2.03
232.0128 C12H7ClNO2+ 5 232.016 -13.81
234.0157 C12H7[37]ClNO2+ 1 234.0136 8.88
236.0725 C13H9F3N+ 1 236.0682 18.41
237.0744 C13H10F3N+ 1 237.076 -6.59
238.0785 C12[13]CH10F3N+ 1 238.0799 -5.76
244.0123 C14H6ClFO+ 5 244.0086 15.43
245.0155 C13[13]CH6ClFO+ 1 245.0125 12.3
246.0089 C14H6[37]ClFO+ 1 246.0062 11.26
252.0369 C13H9ClF2N+ 4 252.0386 -6.68
254.0354 C13H9[37]ClF2N+ 1 254.0362 -3.36
270.0274 C13H8ClF3N+ 2 270.0292 -6.8
272.0441 C13H10ClF3N+ 1 272.0448 -2.77
273.0462 C12[13]CH10ClF3N+ 1 273.0487 -9.27
274.0419 C13H10[37]ClF3N+ 1 274.0424 -1.85
278.0165 C14H7ClF2NO+ 2 278.0179 -4.88
298.0241 C14H8ClF3NO+ 1 298.0241 -0.1
300.0236 C14H8[37]ClF3NO+ 1 300.0217 6.41
316.0337 C14H10ClF3NO2+ 1 316.0347 -2.96
317.0374 C13[13]CH10ClF3NO2+ 1 317.0386 -3.77
318.0321 C14H10[37]ClF3NO2+ 1 318.0323 -0.48
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
168.0801 888 123
203.0476 896 124
220.0107 784 108
222.053 516 71
232.0128 1696 234
234.0157 476 65
236.0725 664 91
237.0744 2180 301
238.0785 348 48
244.0123 3600 498
245.0155 724 100
246.0089 1128 156
252.0369 1172 162
254.0354 396 54
270.0274 492 68
272.0441 5408 749
273.0462 852 118
274.0419 1440 199
278.0165 416 57
298.0241 920 127
300.0236 360 49
316.0337 7212 999
317.0374 1128 156
318.0321 1916 265
//
