ACCESSION: MSBNK-Eawag-EQ329201
RECORD_TITLE: Efavirenz; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3292
CH$NAME: Efavirenz
CH$NAME: (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H9ClF3NO2
CH$EXACT_MASS: 315.02739
CH$SMILES: C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
CH$IUPAC: InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
CH$LINK: CAS
154598-52-4
CH$LINK: KEGG
C08088
CH$LINK: PUBCHEM
CID:64139
CH$LINK: INCHIKEY
XPOQHMRABVBWPR-ZDUSSCGKSA-N
CH$LINK: CHEMSPIDER
57715
CH$LINK: COMPTOX
DTXSID9046029
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 316.0348
MS$FOCUSED_ION: PRECURSOR_M/Z 316.0347
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0fxx-0091000000-8ab690a60877e8476640
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 3.37
51.023 C4H3+ 1 51.0229 2.42
53.0386 C4H5+ 1 53.0386 1.01
81.0335 C5H5O+ 1 81.0335 -0.51
142.0775 C11H10+ 1 142.0777 -1.63
167.0726 C12H9N+ 1 167.073 -1.86
168.0807 C12H10N+ 1 168.0808 -0.33
177.0465 C11H10Cl+ 1 177.0466 -0.42
188.0261 C11H7ClN+ 3 188.0262 -0.18
200.0071 C9H5ClF2N+ 3 200.0073 -1.15
201.0337 C12H8ClN+ 2 201.034 -1.29
202.0418 C12H9ClN+ 2 202.0418 -0.12
203.0495 C12H10ClN+ 2 203.0496 -0.78
208.0322 C11H8ClFN+ 3 208.0324 -0.97
216.0612 C13H8F2N+ 1 216.0619 -3.57
217.07 C13H9F2N+ 2 217.0698 1.26
219.0443 C12H10ClNO+ 1 219.0445 -1.06
220.0135 C9H6ClF3N+ 2 220.0135 -0.08
222.0525 C12H7F3N+ 1 222.0525 0.04
224.0073 C11H5ClF2N+ 3 224.0073 0.05
226.0229 C11H7ClF2N+ 3 226.023 -0.35
229.0291 C13H8ClNO+ 2 229.0289 0.69
232.0137 C10H6ClF3N+ 2 232.0135 0.53
232.0317 C13H8ClFN+ 1 232.0324 -3.07
233.9935 C9H4ClF3NO+ 1 233.9928 3.15
235.0603 C13H8F3N+ 1 235.0603 -0.07
236.0682 C13H9F3N+ 1 236.0682 0.21
237.076 C13H10F3N+ 1 237.076 -0.15
239.0304 C12H8ClF2N+ 2 239.0308 -1.61
244.0136 C11H6ClF3N+ 2 244.0135 0.09
247.0398 C13H10ClNO2+ 1 247.0395 1.22
248.0272 C13H8ClFNO+ 2 248.0273 -0.35
250.0229 C13H7ClF2N+ 3 250.023 -0.32
251.0311 C13H8ClF2N+ 3 251.0308 1.1
252.0386 C13H9ClF2N+ 3 252.0386 -0.16
256.0135 C12H6ClF3N+ 1 256.0135 -0.11
257.0214 C12H7ClF3N+ 1 257.0214 0.11
258.0116 C14H6ClFNO+ 2 258.0116 -0.33
263.0547 C14H8F3NO+ 1 263.0552 -1.94
268.0328 C13H9ClF2NO+ 1 268.0335 -2.7
270.0292 C13H8ClF3N+ 1 270.0292 0.16
272.0448 C13H10ClF3N+ 1 272.0448 -0.29
274.0237 C12H8ClF3NO+ 1 274.0241 -1.43
276.0228 C14H8ClFNO2+ 1 276.0222 1.99
278.0178 C14H7ClF2NO+ 2 278.0179 -0.23
288.0398 C13H10ClF3NO+ 1 288.0398 0.03
296.0282 C14H9ClF2NO2+ 1 296.0284 -0.74
298.0241 C14H8ClF3NO+ 1 298.0241 0.09
316.0346 C14H10ClF3NO2+ 1 316.0347 -0.05
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
50.0153 185758 5
51.023 158641 4
53.0386 2479467.5 74
81.0335 424188.7 12
142.0775 46803.8 1
167.0726 607462 18
168.0807 7669289 231
177.0465 174255.8 5
188.0261 950088.9 28
200.0071 155327.3 4
201.0337 751155.4 22
202.0418 1058567.4 32
203.0495 8355784.5 252
208.0322 69522.3 2
216.0612 366750.8 11
217.07 1403023 42
219.0443 46137.6 1
220.0135 4468887.5 135
222.0525 3317616.2 100
224.0073 331527.3 10
226.0229 51549.6 1
229.0291 763276.4 23
232.0137 13341143 403
232.0317 4177720.5 126
233.9935 46995.6 1
235.0603 428326.1 12
236.0682 4007830.5 121
237.076 16412092 496
239.0304 203186.5 6
244.0136 33036642 999
247.0398 234355.1 7
248.0272 59621.4 1
250.0229 1097918.6 33
251.0311 44100.9 1
252.0386 9491985 287
256.0135 87470.3 2
257.0214 945288.4 28
258.0116 162325.1 4
263.0547 395494 11
268.0328 51331.3 1
270.0292 3573286.8 108
272.0448 26484724 800
274.0237 45346.5 1
276.0228 321709.1 9
278.0178 4199015.5 126
288.0398 141945.5 4
296.0282 481936.1 14
298.0241 5202482.5 157
316.0346 21261828 642
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