ACCESSION: MSBNK-Eawag-EQ329256
RECORD_TITLE: Efavirenz; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (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$CHROMATOGRAPHY: RETENTION_TIME 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 314.0206
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0201
MS$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$SPLASH: splash10-014i-9000000000-9574533b450f3724a645
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0033 C4HO- 1 65.0033 0.64
65.0397 C5H5- 1 65.0397 0.1
65.9986 C3NO- 1 65.9985 0.35
68.9958 CF3- 1 68.9958 0.17
74.0037 C5N- 1 74.0036 1.59
76.0194 C5H2N- 1 76.0193 1.41
87.0114 C6HN- 1 87.0114 0.03
88.0193 C6H2N- 1 88.0193 -0.03
90.0351 C6H4N- 1 90.0349 1.86
91.019 C6H3O- 2 91.0189 0.46
98.0037 C7N- 1 98.0036 1.2
116.0142 C7H2NO- 1 116.0142 -0.24
120.9908 C4F3O- 2 120.9907 0.72
138.0349 C10H4N- 1 138.0349 -0.24
146.0033 C11N- 1 146.0036 -2.21
147.9966 C8H3ClN- 3 147.996 4.12
151.9906 C7H3ClNO- 2 151.9909 -1.48
152.0508 C11H6N- 1 152.0506 1.36
162.0351 C12H4N- 1 162.0349 0.97
164.0506 C12H6N- 1 164.0506 0.41
166.0293 C11H4NO- 1 166.0298 -2.94
170.061 C11H8NO- 1 170.0611 -0.69
180.0457 C12H6NO- 2 180.0455 1.4
186.016 C11H2F2N- 1 186.0161 -0.59
198.0115 C12H5ClN- 2 198.0116 -0.66
206.0225 C11H3F3N- 1 206.0223 0.79
208.0402 C13H6NO2- 1 208.0404 -0.92
215.0133 C12H6ClNO- 1 215.0143 -4.79
221.9927 C11H3ClF2N- 3 221.9928 -0.12
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0033 228081.4 4
65.0397 1132170.1 23
65.9986 251441.2 5
68.9958 48929488 999
74.0037 62442.4 1
76.0194 169393.1 3
87.0114 90249 1
88.0193 84603.5 1
90.0351 88199.5 1
91.019 87737.8 1
98.0037 158136 3
116.0142 92205.1 1
120.9908 81727.4 1
138.0349 219368.4 4
146.0033 84493.6 1
147.9966 54969.3 1
151.9906 59102.6 1
152.0508 59533.4 1
162.0351 280771.7 5
164.0506 75200.5 1
166.0293 75206.5 1
170.061 50628.2 1
180.0457 49469 1
186.016 83957.4 1
198.0115 237478 4
206.0225 223434 4
208.0402 77331.3 1
215.0133 53613 1
221.9927 95279.8 1
//
