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MassBank Record: WA000371

Efavirenz; LC-ESI-Q; MS; POS; 30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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