ACCESSION: MSBNK-UFZ-WANA2150213166PH
RECORD_TITLE: Efavirenz; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 315.027390868
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
CH$LINK: COMPTOX DTXSID00861416

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.229 min

MS$FOCUSED_ION: BASE_PEAK 316.0359
MS$FOCUSED_ION: PRECURSOR_M/Z 316.0347
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2178012.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0gi0-2790000000-e66ad720eeb4082ede04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.35
  141.0704 C8H10FO+ 2 141.071 -4.53
  151.0189 C8H4FO2+ 3 151.019 -0.78
  164.0267 C9H5FO2+ 3 164.0268 -0.68
  167.0734 C12H9N+ 2 167.073 2.5
  168.0812 C12H10N+ 1 168.0808 2.4
  169.0333 C8H5F2NO+ 1 169.0334 -0.45
  170.0533 C9H8F2O+ 2 170.0538 -3.07
  171.0471 C11H6FN+ 1 171.0479 -4.37
  172.9966 C8H4ClF2+ 1 172.9964 1.12
  174.0108 C10H3FO2+ 3 174.0112 -2.28
  175.0189 C10H4FO2+ 3 175.019 -0.7
  177.0387 C7H6F3NO+ 2 177.0396 -4.86
  177.0574 C13H7N+ 1 177.0573 0.74
  182.0173 C9H4F2O2+ 3 182.0174 -0.71
  184.9972 C6H5ClF3O+ 2 184.9976 -1.97
  185.0451 C9H6F3N+ 1 185.0447 2.5
  185.9923 C8HF3O2+ 3 185.9923 -0.06
  188.0266 C11H5FO2+ 4 188.0268 -1.26
  190.0469 C8H7F3NO+ 2 190.0474 -2.64
  192.0014 C10H2F2O2+ 4 192.0017 -1.58
  198.0526 C10H7F3N+ 1 198.0525 0.24
  200.0074 C9H3F3O2+ 3 200.008 -2.73
  200.0273 C9H8ClFNO+ 2 200.0273 -0.05
  201.0345 C12H6FO2+ 3 201.0346 -0.88
  202.0419 C12H9ClN+ 2 202.0418 0.64
  204.0017 C11H2F2O2+ 3 204.0017 -0.29
  206.0423 C8H7F3NO2+ 1 206.0423 -0.29
  209.0452 C11H6F3N+ 1 209.0447 2.27
  212.0078 C10H3F3O2+ 4 212.008 -0.91
  214.0463 C13H6F2N+ 1 214.0463 0.08
  216.0623 C13H8F2N+ 2 216.0619 1.86
  217.0699 C13H9F2N+ 2 217.0698 0.8
  219.0249 C12H7ClFN+ 3 219.0246 1.36
  222.053 C12H7F3N+ 1 222.0525 2.02
  224.0078 C11H3F3O2+ 4 224.008 -0.92
  232.0139 C10H6ClF3N+ 2 232.0135 1.69
  232.0328 C13H6F2O2+ 3 232.033 -0.87
  235.0606 C13H8F3N+ 1 235.0603 1.07
  236.0683 C13H9F3N+ 1 236.0682 0.75
  237.0155 C12H4F3O2+ 3 237.0158 -1.31
  244.0142 C11H6ClF3N+ 2 244.0135 2.53
  250.0236 C13H5F3O2+ 3 250.0236 -0.16
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  53.0385 61615.1 705
  141.0704 2183.5 25
  151.0189 5603.7 64
  164.0267 11173.7 127
  167.0734 50405.9 577
  168.0812 87227.5 999
  169.0333 1579.1 18
  170.0533 2493.9 28
  171.0471 1172.8 13
  172.9966 3354.6 38
  174.0108 4688.3 53
  175.0189 6657 76
  177.0387 1850 21
  177.0574 2458.6 28
  182.0173 2141 24
  184.9972 1783.4 20
  185.0451 7546.4 86
  185.9923 2524.6 28
  188.0266 26778.4 306
  190.0469 1718.8 19
  192.0014 8305.8 95
  198.0526 1846.8 21
  200.0074 3983.5 45
  200.0273 1640.3 18
  201.0345 21396.5 245
  202.0419 21271.1 243
  204.0017 4145.1 47
  206.0423 1884.1 21
  209.0452 7323.2 83
  212.0078 20112.6 230
  214.0463 2120.7 24
  216.0623 12780.7 146
  217.0699 4409.6 50
  219.0249 1885.8 21
  222.053 15811.5 181
  224.0078 78598.3 900
  232.0139 16943.7 194
  232.0328 10153.4 116
  235.0606 3523.7 40
  236.0683 7042.5 80
  237.0155 9904 113
  244.0142 11872.9 135
  250.0236 12391.3 141
//