ACCESSION: MSBNK-Waters-WA000372
RECORD_TITLE: Efavirenz; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-0159-0009000000-487a4abd16cb16de779b
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  116 12 12
  121 51 51
  237 8 8
  244 12 12
  272 27 27
  274 12 12
  300 8 8
  316 999 999
  318 345 345
  319 43 43
  333 944 944
  334 63 63
  335 290 290
  336 43 43
  338 47 47
  354 86 86
  356 27 27
  357 12 12
//