MassBank Record: MSBNK-Waters-WA000371
ACCESSION: MSBNK-Waters-WA000371
RECORD_TITLE: Efavirenz; LC-ESI-Q; MS; POS; 30 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 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-014i-0059000000-3cafa49b8ccf9d9a46a3
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
121 27 27
167 12 12
168 102 102
169 8 8
188 8 8
203 67 67
205 27 27
217 12 12
220 35 35
222 51 51
232 118 118
234 47 47
236 47 47
237 200 200
238 16 16
244 215 215
245 8 8
246 78 78
250 12 12
252 67 67
253 8 8
254 12 12
257 8 8
270 24 24
272 165 165
273 24 24
274 59 59
278 39 39
280 12 12
298 27 27
300 20 20
316 999 999
318 313 313
319 51 51
333 431 431
335 129 129
336 20 20
338 231 231
340 63 63
354 86 86
356 39 39
357 31 31
360 12 12
//