ACCESSION: MSBNK-Waters-WA000369
RECORD_TITLE: Efavirenz; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-014i-0397000000-3cae500714c5f17b829e
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  113 8 8
  121 35 35
  123 12 12
  127 8 8
  128 8 8
  136 8 8
  139 8 8
  141 12 12
  142 8 8
  143 39 39
  151 51 51
  153 16 16
  154 8 8
  159 8 8
  162 12 12
  164 63 63
  166 35 35
  167 247 247
  168 764 764
  169 110 110
  170 16 16
  174 8 8
  175 16 16
  176 8 8
  177 12 12
  180 8 8
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  189 67 67
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  192 12 12
  193 8 8
  194 12 12
  196 12 12
  197 47 47
  198 43 43
  200 47 47
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  202 168 168
  203 184 184
  204 90 90
  205 39 39
  206 20 20
  208 8 8
  209 20 20
  212 106 106
  213 8 8
  214 27 27
  215 39 39
  216 90 90
  217 110 110
  218 16 16
  220 90 90
  222 188 188
  224 298 298
  225 20 20
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  228 12 12
  229 12 12
  230 43 43
  232 474 474
  234 145 145
  235 74 74
  236 149 149
  237 255 255
  238 12 12
  239 20 20
  241 8 8
  244 454 454
  246 168 168
  247 24 24
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  250 114 114
  252 133 133
  254 27 27
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  354 349 349
  355 8 8
  356 141 141
  357 27 27
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  360 74 74
  362 16 16
  370 8 8
//