ACCESSION: MSBNK-Waters-WA002808
RECORD_TITLE: Desethylamiodarone; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Desethylamiodarone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₅I₂NO₃
CH$EXACT_MASS: 616.99238
CH$SMILES: CCNCCOc(c(I)3)c(I)cc(c3)C(=O)c(c(CCCC)1)c(c2)c(ccc2)o1
CH$IUPAC: InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3
CH$LINK: CAS 83409-32-9
CH$LINK: INCHIKEY VXOKDLACQICQFA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00232344

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 16.100 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 45 V

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

PK$SPLASH: splash10-014i-0000249000-42028aaab73ab6559bfd
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  201 27 27
  247 12 12
  268 35 35
  269 8 8
  295 20 20
  373 12 12
  421 161 161
  422 20 20
  492 149 149
  493 27 27
  508 8 8
  520 8 8
  524 12 12
  547 494 494
  548 67 67
  549 8 8
  618 999 999
  619 176 176
  620 24 24
//