ACCESSION: MSBNK-Eawag-EQ329255
RECORD_TITLE: Efavirenz; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-014i-9000000000-531ef8f962aff7837863
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0033 C4HO- 1 65.0033 0.18
65.0397 C5H5- 1 65.0397 0.1
65.9985 C3NO- 1 65.9985 -0.11
68.9958 CF3- 1 68.9958 0.32
76.0192 C5H2N- 1 76.0193 -1.22
90.0349 C6H4N- 1 90.0349 0.08
91.019 C6H3O- 2 91.0189 0.57
116.0144 C7H2NO- 1 116.0142 1.75
120.9907 C4F3O- 2 120.9907 0.06
138.0349 C10H4N- 1 138.0349 -0.24
147.996 C8H3ClN- 3 147.996 0.34
151.9906 C10O2- 2 151.9904 1.33
152.0506 C11H6N- 1 152.0506 -0.08
162.0351 C12H4N- 1 162.0349 1.16
164.0506 C12H6N- 1 164.0506 0.04
166.0298 C11H4NO- 1 166.0298 -0.22
174.0114 C10H5ClN- 3 174.0116 -0.86
174.0346 C13H4N- 1 174.0349 -1.97
179.0374 C12H5NO- 1 179.0377 -1.69
180.0455 C12H6NO- 1 180.0455 0.24
198.0119 C12H5ClN- 3 198.0116 1.36
202.0063 C11H5ClNO- 2 202.0065 -0.97
206.0225 C11H3F3N- 1 206.0223 1.18
208.0405 C13H6NO2- 1 208.0404 0.66
215.0143 C12H6ClNO- 1 215.0143 -0.09
218.0012 C11H5ClNO2- 1 218.0014 -0.82
221.9929 C11H3ClF2N- 4 221.9928 0.46
241.9989 C11H4ClF3N- 2 241.999 -0.23
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0033 183631.5 2
65.0397 1438488.2 21
65.9985 175964.2 2
68.9958 65558776 999
76.0192 66914.6 1
90.0349 207197.4 3
91.019 275744.8 4
116.0144 353859 5
120.9907 325660.2 4
138.0349 237404.4 3
147.996 88118.5 1
151.9906 185408.2 2
152.0506 98295.5 1
162.0351 298467.2 4
164.0506 224010.2 3
166.0298 258531.5 3
174.0114 99102.9 1
174.0346 281496.7 4
179.0374 167252.4 2
180.0455 349999.7 5
198.0119 598789.2 9
202.0063 86201.3 1
206.0225 493990.9 7
208.0405 454697.4 6
215.0143 190370.1 2
218.0012 66996.1 1
221.9929 849048.1 12
241.9989 95340.1 1
//
