ACCESSION: MSBNK-UFZ-WANA2150237762PH
RECORD_TITLE: Efavirenz; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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-1940000000-e27f05b553105c3d3635
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.05
138.0283 C5H5F3O+ 1 138.0287 -3.17
141.0707 C8H10FO+ 1 141.071 -2.25
151.0189 C8H4FO2+ 3 151.019 -0.78
162.0112 C9H3FO2+ 3 162.0112 -0.04
162.0284 C7H5F3O+ 2 162.0287 -1.8
164.0269 C9H5FO2+ 3 164.0268 0.53
165.039 C9H5F2N+ 2 165.0385 3.25
165.0583 C9H8FNO+ 1 165.0584 -0.61
166.0659 C9H9FNO+ 2 166.0663 -2.17
167.0737 C12H9N+ 2 167.073 4.24
168.0815 C12H10N+ 1 168.0808 4.21
169.0332 C8H5F2NO+ 1 169.0334 -1.18
170.0534 C9H8F2O+ 2 170.0538 -2.26
172.0564 C8H8F2NO+ 2 172.0568 -2.74
172.9971 C8H4ClF2+ 2 172.9964 3.77
174.0114 C10H3FO2+ 2 174.0112 1.49
175.0191 C10H4FO2+ 3 175.019 0.87
177.039 C7H6F3NO+ 2 177.0396 -3.14
177.0579 C13H7N+ 2 177.0573 3.67
182.0175 C9H4F2O2+ 3 182.0174 0.64
183.9969 C5H5ClF2NO2+ 2 183.9971 -1.3
185.0453 C9H6F3N+ 1 185.0447 3.15
185.0644 C9H9F2NO+ 2 185.0647 -1.28
188.0268 C11H5FO2+ 3 188.0268 -0.04
188.0442 C9H7F3O+ 2 188.0444 -1.07
189.0393 C8H6F3NO+ 2 189.0396 -1.77
190.0474 C8H7F3NO+ 1 190.0474 -0.07
192.0018 C10H2F2O2+ 3 192.0017 0.17
195.0487 C10H7F2NO+ 2 195.049 -1.41
196.0564 C10H8F2NO+ 2 196.0568 -2.33
197.0643 C10H9F2NO+ 2 197.0647 -2.08
198.0531 C10H7F3N+ 1 198.0525 3.16
200.0082 C9H3F3O2+ 3 200.008 1.31
201.0348 C12H6FO2+ 3 201.0346 0.94
202.0419 C12H9ClN+ 2 202.0418 0.56
204.0018 C11H2F2O2+ 3 204.0017 0.08
206.0425 C8H7F3NO2+ 1 206.0423 0.89
209.0452 C11H6F3N+ 1 209.0447 2.56
212.0081 C10H3F3O2+ 3 212.008 0.74
214.0472 C13H6F2N+ 2 214.0463 4.21
215.0549 C10H8F3NO+ 2 215.0552 -1.82
216.0377 C13H6F2O+ 2 216.0381 -2
216.0626 C10H9F3NO+ 2 216.0631 -2.09
217.0708 C10H10F3NO+ 2 217.0709 -0.6
222.0533 C12H7F3N+ 1 222.0525 3.74
224.0082 C11H3F3O2+ 3 224.008 0.99
232.0143 C10H6ClF3N+ 1 232.0135 3.14
232.0333 C10H9ClF2NO+ 3 232.0335 -0.86
235.0611 C13H8F3N+ 1 235.0603 3.15
236.0693 C13H9F3N+ 1 236.0682 4.76
237.0159 C12H4F3O2+ 3 237.0158 0.43
244.0139 C11H6ClF3N+ 2 244.0135 1.35
250.0237 C13H5F3O2+ 3 250.0236 0.45
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
53.0386 49397.1 732
138.0283 9919.2 147
141.0707 3775.3 55
151.0189 6129.7 90
162.0112 9082.4 134
162.0284 1726.2 25
164.0269 10261.1 152
165.039 1453.9 21
165.0583 1816.4 26
166.0659 14200.8 210
167.0737 67404 999
168.0815 59768.8 885
169.0332 2622.9 38
170.0534 3170.3 46
172.0564 3113.4 46
172.9971 4244.2 62
174.0114 8721.2 129
175.0191 7262.2 107
177.039 2110.3 31
177.0579 2379.6 35
182.0175 2642.4 39
183.9969 2416.5 35
185.0453 5007.5 74
185.0644 5244.2 77
188.0268 22394.3 331
188.0442 2434.2 36
189.0393 30895.4 457
190.0474 2374.6 35
192.0018 10614.8 157
195.0487 6541.1 96
196.0564 5948 88
197.0643 14083 208
198.0531 2133.5 31
200.0082 2970.3 44
201.0348 13007 192
202.0419 12524 185
204.0018 3638.3 53
206.0425 1474.2 21
209.0452 4784.3 70
212.0081 13594.3 201
214.0472 3670.7 54
215.0549 14736.7 218
216.0377 1882.4 27
216.0626 12742.7 188
217.0708 1525.2 22
222.0533 11056.6 163
224.0082 42643.8 632
232.0143 6066.3 89
232.0333 6120.9 90
235.0611 2206 32
236.0693 3903.3 57
237.0159 9356.9 138
244.0139 2811.4 41
250.0237 7637.7 113
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