ACCESSION: MSBNK-UFZ-WANA215025AF82PH
RECORD_TITLE: Efavirenz; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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: splash10-014i-1920000000-da266c9ab2bad6fce5e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.09
138.0282 C5H5F3O+ 2 138.0287 -3.73
141.0705 C8H10FO+ 2 141.071 -3.88
151.019 C8H4FO2+ 3 151.019 0.43
162.0112 C9H3FO2+ 3 162.0112 -0.04
162.0282 C7H5F3O+ 2 162.0287 -2.93
164.027 C9H5FO2+ 2 164.0268 1.09
165.0389 C9H5F2N+ 2 165.0385 2.79
165.0581 C9H8FNO+ 2 165.0584 -2.37
166.0658 C9H9FNO+ 2 166.0663 -2.63
167.0737 C12H9N+ 2 167.073 4.24
168.0815 C12H10N+ 1 168.0808 4.4
169.0329 C8H5F2NO+ 2 169.0334 -3.07
170.0534 C9H8F2O+ 2 170.0538 -1.9
171.0485 C11H6FN+ 2 171.0479 3.39
172.0567 C8H8F2NO+ 1 172.0568 -1.05
172.997 C8H4ClF2+ 2 172.9964 3.15
174.0114 C10H3FO2+ 2 174.0112 1.32
175.0188 C10H4FO2+ 3 175.019 -0.78
177.0395 C7H6F3NO+ 1 177.0396 -0.64
177.058 C13H7N+ 2 177.0573 4.1
183.9972 C5H5ClF2NO2+ 1 183.9971 0.53
184.9972 C6H5ClF3O+ 2 184.9976 -1.72
185.0644 C9H9F2NO+ 2 185.0647 -1.53
185.9924 C8HF3O2+ 3 185.9923 0.6
188.0269 C11H5FO2+ 3 188.0268 0.28
188.044 C9H7F3O+ 3 188.0444 -1.8
189.0392 C8H6F3NO+ 2 189.0396 -1.85
190.0473 C8H7F3NO+ 1 190.0474 -0.79
192.0019 C10H2F2O2+ 3 192.0017 0.64
195.0488 C10H7F2NO+ 2 195.049 -1.02
196.0564 C10H8F2NO+ 2 196.0568 -2.18
197.0644 C10H9F2NO+ 2 197.0647 -1.15
200.0085 C9H3F3O2+ 2 200.008 2.91
200.0273 C9H8ClFNO+ 2 200.0273 -0.21
201.0347 C12H6FO2+ 3 201.0346 0.41
202.0412 C12H9ClN+ 1 202.0418 -2.99
206.0425 C8H7F3NO2+ 1 206.0423 0.97
209.0451 C11H6F3N+ 1 209.0447 2.2
212.008 C10H3F3O2+ 3 212.008 0.31
214.0471 C13H6F2N+ 2 214.0463 3.64
215.0548 C10H8F3NO+ 2 215.0552 -2.18
216.0381 C13H6F2O+ 2 216.0381 -0.3
216.0628 C10H9F3NO+ 2 216.0631 -1.24
219.0246 C12H7ClFN+ 3 219.0246 0.39
222.053 C12H7F3N+ 1 222.0525 2.43
224.0081 C11H3F3O2+ 3 224.008 0.65
232.0336 C10H9ClF2NO+ 3 232.0335 0.12
237.0158 C12H4F3O2+ 3 237.0158 0.23
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
53.0386 41107.9 477
138.0282 16939 196
141.0705 5120.6 59
151.019 5362.6 62
162.0112 11962.4 139
162.0282 4313.5 50
164.027 10907.1 126
165.0389 1813.2 21
165.0581 2760.1 32
166.0658 19608.5 227
167.0737 85942.1 999
168.0815 36419.7 423
169.0329 5943.8 69
170.0534 4041.7 46
171.0485 1291.2 15
172.0567 5446.4 63
172.997 4361.8 50
174.0114 10555.4 122
175.0188 7102.3 82
177.0395 2014.6 23
177.058 3054.3 35
183.9972 2636.1 30
184.9972 2723.6 31
185.0644 5279 61
185.9924 4364.8 50
188.0269 20352.5 236
188.044 4069.1 47
189.0392 35922.7 417
190.0473 2781 32
192.0019 13135.4 152
195.0488 8178.9 95
196.0564 10859.7 126
197.0644 10807.7 125
200.0085 2565 29
200.0273 1772 20
201.0347 8874.1 103
202.0412 5582.7 64
206.0425 1450.8 16
209.0451 3358.9 39
212.008 7234.6 84
214.0471 4900.5 56
215.0548 10212.6 118
216.0381 1722.3 20
216.0628 12212.8 141
219.0246 1185.3 13
222.053 6234 72
224.0081 22585.6 262
232.0336 2326.8 27
237.0158 4890.4 56
//
