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
//