MassBank Record: MSBNK-Waters-WA000368
ACCESSION: MSBNK-Waters-WA000368
RECORD_TITLE: Efavirenz; LC-ESI-Q; MS; POS; 75 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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-014i-0793000000-f28fe64b2592d0399119
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
100 24 24
102 8 8
107 12 12
109 27 27
115 31 31
118 16 16
119 12 12
122 8 8
127 27 27
128 27 27
129 20 20
131 8 8
135 35 35
138 110 110
139 35 35
140 47 47
141 78 78
143 35 35
145 12 12
149 24 24
151 90 90
152 12 12
153 43 43
154 16 16
157 12 12
158 16 16
159 8 8
161 16 16
162 59 59
164 125 125
165 94 94
166 125 125
167 752 752
168 999 999
169 204 204
170 43 43
171 8 8
172 35 35
173 20 20
174 55 55
175 63 63
176 59 59
177 71 71
180 20 20
182 51 51
188 251 251
189 259 259
190 133 133
192 82 82
193 16 16
194 35 35
195 47 47
196 63 63
197 121 121
198 74 74
200 74 74
201 219 219
202 286 286
203 223 223
204 157 157
205 59 59
206 55 55
208 31 31
209 47 47
210 12 12
212 114 114
213 20 20
214 71 71
215 114 114
216 161 161
217 98 98
218 12 12
219 24 24
220 78 78
222 235 235
224 454 454
226 141 141
227 16 16
229 20 20
230 43 43
232 513 513
234 157 157
235 94 94
236 141 141
237 306 306
238 39 39
239 35 35
241 8 8
244 333 333
246 168 168
247 8 8
250 149 149
252 141 141
254 39 39
256 12 12
257 20 20
270 31 31
272 153 153
273 16 16
274 55 55
278 47 47
279 12 12
294 12 12
296 8 8
298 31 31
299 12 12
300 12 12
316 721 721
317 74 74
318 239 239
319 12 12
333 106 106
335 47 47
338 262 262
340 71 71
341 20 20
354 149 149
356 71 71
357 8 8
358 12 12
360 71 71
362 27 27
364 8 8
369 12 12
//