MassBank Record: MSBNK-Waters-WA000370
ACCESSION: MSBNK-Waters-WA000370
RECORD_TITLE: Efavirenz; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Efavirenz
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H9ClF3NO2
CH$EXACT_MASS: 315.02739
CH$SMILES: Clc(c3)cc(c(c3)1)C(C#CC(C2)C2)(OC(=O)N1)C(F)(F)F
CH$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: INCHIKEY
XPOQHMRABVBWPR-ZDUSSCGKSA-N
CH$LINK: COMPTOX
DTXSID9046029
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 18.530 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-015i-0198000000-1c47c9b31d81bd2c63bc
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
121 24 24
127 16 16
128 12 12
143 24 24
151 8 8
154 8 8
159 12 12
167 63 63
168 595 595
169 43 43
177 8 8
181 8 8
188 51 51
189 12 12
190 31 31
198 8 8
200 16 16
201 94 94
202 82 82
203 215 215
204 51 51
205 67 67
206 8 8
212 16 16
214 12 12
216 27 27
217 90 90
218 8 8
220 145 145
222 215 215
223 16 16
224 86 86
225 20 20
226 24 24
229 12 12
230 16 16
232 466 466
234 196 196
235 78 78
236 141 141
237 443 443
238 55 55
239 20 20
244 627 627
245 86 86
246 227 227
247 31 31
248 8 8
250 98 98
252 176 176
253 24 24
254 51 51
255 8 8
256 12 12
257 16 16
258 8 8
260 12 12
263 16 16
270 55 55
272 247 247
274 78 78
275 16 16
276 12 12
278 106 106
280 47 47
294 31 31
296 16 16
298 51 51
300 16 16
316 987 987
317 24 24
318 321 321
319 47 47
325 8 8
333 909 909
335 349 349
336 55 55
338 999 999
340 298 298
341 31 31
354 313 313
355 8 8
356 125 125
357 20 20
358 12 12
360 47 47
361 16 16
362 16 16
369 12 12
//