ACCESSION: MSBNK-Athens_Univ-AU235757
RECORD_TITLE: Efavirenz; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 10.649 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 314.0197
MS$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$SPLASH: splash10-03di-0059000000-89486515be7978b90183
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0212 C10H3F2- 6 161.0208 2.58
  200.0259 C12H7ClN- 5 200.0273 -6.69
  210.0086 C8H6ClF3O- 5 210.0065 9.96
  214.0495 C10H7F3NO- 2 214.0485 4.61
  215.0515 C13H8FO2- 3 215.0514 0.54
  216.0279 C9H5F3NO2- 3 216.0278 0.37
  230.0159 C13H6ClFN- 6 230.0178 -8.52
  231.0211 C12[13]CH6ClFN- 1 231.0206 1.93
  231.0347 C13H4F3N- 1 231.0301 19.89
  232.0146 C13H6[37]ClFN- 1 232.0143 1.28
  241.9987 C11H4ClF3N- 5 241.999 -1.24
  243.0014 C10[13]CH4ClF3N- 1 243.0018 -1.78
  243.9964 C11H4[37]ClF3N- 1 243.9955 3.71
  244.0164 C13H7ClNO2- 5 244.0171 -2.95
  245.0176 C12[13]CH7ClNO2- 1 245.0199 -9.15
  246.0133 C13H7[37]ClNO2- 1 246.0136 -1.01
  247.0166 C11H7ClF3O- 4 247.0143 9.51
  250.0252 C10H8ClF3NO- 4 250.0252 -0.19
  252.0201 C10H8[37]ClF3NO- 1 252.0217 -6.34
  252.0253 C10H8[37]ClF3NO- 1 252.0217 14.39
  270.0303 C13H8ClF3N- 1 270.0303 -0.05
  272.0247 C13H8[37]ClF3N- 1 272.0268 -7.7
  274.0036 C14H6ClFNO2- 2 274.0077 -14.98
  274.0144 C14H6ClFNO2- 2 274.0077 24.72
  294.0091 C14H7ClF2NO2- 1 294.0139 -16.29
  296.0075 C14H6ClF3NO- 1 296.0095 -6.86
  298.0045 C14H6ClF3O2- 1 298.0014 10.43
  314.0193 C14H8ClF3NO2- 1 314.0201 -2.5
  315.0216 C13[13]CH8ClF3NO2- 1 315.0229 -4.22
  316.0164 C14H8[37]ClF3NO2- 1 316.0166 -0.62
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  161.0212 844 19
  200.0259 1008 23
  210.0086 364 8
  214.0495 1076 25
  215.0515 464 10
  216.0279 1092 25
  230.0159 3096 72
  231.0211 564 13
  231.0347 304 7
  232.0146 896 20
  241.9987 3924 91
  243.0014 488 11
  243.9964 1296 30
  244.0164 8704 203
  245.0176 1312 30
  246.0133 3004 70
  247.0166 504 11
  250.0252 2820 65
  252.0201 652 15
  252.0253 676 15
  270.0303 1684 39
  272.0247 424 9
  274.0036 592 13
  274.0144 584 13
  294.0091 444 10
  296.0075 444 10
  298.0045 308 7
  314.0193 42748 999
  315.0216 7268 169
  316.0164 13248 309
//