ACCESSION: MSBNK-Eawag-EQ329251
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.9 min
AC$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$SPLASH: splash10-03di-1059000000-f599b397bafd1974176e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0396 C5H5- 1 65.0397 -0.98
68.9957 CF3- 1 68.9958 -0.41
111.0064 C3H2F3O- 1 111.0063 0.87
126.0116 C6H5ClN- 2 126.0116 -0.32
149.0217 C6H4F3O- 1 149.022 -2.03
151.9907 C7H3ClNO- 2 151.9909 -1.35
161.022 C7H4F3O- 2 161.022 0.35
200.0274 C12H7ClN- 3 200.0273 0.8
201.0111 C12H6ClO- 1 201.0113 -0.58
202.0068 C11H5ClNO- 3 202.0065 1.31
208.0406 C13H6NO2- 1 208.0404 0.95
210.0115 C13H5ClN- 2 210.0116 -0.57
214.0475 C13H6F2N- 2 214.0474 0.52
216.0222 C12H7ClNO- 1 216.0222 -0.07
221.9934 C11H3ClF2N- 3 221.9928 3.03
226.0065 C13H5ClNO- 1 226.0065 -0.29
230.0179 C13H6ClFN- 3 230.0178 0.14
241.9991 C11H4ClF3N- 2 241.999 0.6
244.0171 C13H7ClNO2- 1 244.0171 -0.08
245.0247 C13H8ClNO2- 1 245.0249 -1.04
245.9938 C10H4ClF3NO- 3 245.9939 -0.41
246.0127 C13H6ClFNO- 2 246.0127 -0.09
247.9728 C9H2ClF3NO2- 2 247.9732 -1.43
250.0241 C13H7ClF2N- 3 250.0241 0.29
254.0015 C14H5ClNO2- 1 254.0014 0.4
264.0234 C13H8ClFNO2- 1 264.0233 0.5
270.0303 C13H8ClF3N- 1 270.0303 0.24
274.0077 C14H6ClFNO2- 1 274.0077 0.15
278.0429 C14H7F3NO2- 1 278.0434 -1.89
286.0258 C13H8ClF3NO- 1 286.0252 2.03
294.0138 C14H7ClF2NO2- 1 294.0139 -0.23
296.0097 C14H6ClF3NO- 1 296.0095 0.51
314.0203 C14H8ClF3NO2- 1 314.0201 0.5
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.0396 276325.6 2
68.9957 12058166 117
111.0064 689015.5 6
126.0116 273415.1 2
149.0217 190828.8 1
151.9907 300167.4 2
161.022 1475797.2 14
200.0274 2093029.8 20
201.0111 164343.5 1
202.0068 177047.1 1
208.0406 175614.8 1
210.0115 395491.4 3
214.0475 2960195.5 28
216.0222 1590048.4 15
221.9934 273962.7 2
226.0065 279153.4 2
230.0179 12623941 123
241.9991 11138088 108
244.0171 19763138 192
245.0247 260299.6 2
245.9938 274780 2
246.0127 589142.2 5
247.9728 262581.8 2
250.0241 6280045 61
254.0015 508492 4
264.0234 373856.5 3
270.0303 3757131.5 36
274.0077 1237808.4 12
278.0429 175277.9 1
286.0258 180800.4 1
294.0138 677922.6 6
296.0097 770659.9 7
314.0203 102427128 999
//
