ACCESSION: MSBNK-Waters-WA000367
RECORD_TITLE: Efavirenz; LC-ESI-Q; MS; POS; 90 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 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-015i-0930000000-0c3bcb752b1111599e99
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  101 43 43
  113 16 16
  115 86 86
  116 35 35
  117 8 8
  118 20 20
  119 24 24
  126 165 165
  127 67 67
  128 86 86
  129 31 31
  131 8 8
  133 16 16
  138 294 294
  139 157 157
  140 212 212
  141 82 82
  143 51 51
  144 8 8
  145 31 31
  147 733 733
  149 55 55
  150 12 12
  151 94 94
  152 27 27
  153 118 118
  154 31 31
  155 24 24
  157 24 24
  158 31 31
  159 31 31
  161 35 35
  162 192 192
  163 235 235
  164 180 180
  165 55 55
  166 231 231
  167 999 999
  168 588 588
  169 176 176
  170 102 102
  171 35 35
  172 94 94
  173 12 12
  174 102 102
  175 86 86
  176 94 94
  177 82 82
  178 27 27
  179 20 20
  180 20 20
  181 12 12
  182 59 59
  184 960 960
  185 576 576
  186 168 168
  188 251 251
  189 364 364
  190 118 118
  191 8 8
  192 78 78
  193 16 16
  194 39 39
  195 63 63
  196 90 90
  197 98 98
  198 31 31
  199 8 8
  200 35 35
  201 106 106
  202 168 168
  203 129 129
  204 86 86
  205 24 24
  206 24 24
  207 8 8
  208 35 35
  209 12 12
  210 12 12
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  213 12 12
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  216 153 153
  217 55 55
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  229 16 16
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  238 35 35
  239 12 12
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  253 12 12
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  259 8 8
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  300 8 8
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  333 8 8
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  340 24 24
  354 27 27
  356 8 8
  360 35 35
  362 16 16
//