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MassBank Record: WA001188

Amiodarone; LC-ESI-Q; MS; POS; 60 V

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

ACCESSION: WA001188
RECORD_TITLE: Amiodarone; 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$NAME: Amiodarone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C25H29I2NO3
CH$EXACT_MASS: 645.02368
CH$SMILES: CCCCc(o2)c(c(c3)c(ccc3)2)C(=O)c(c1)cc(I)c(OCCN(CC)CC)c(I)1
CH$IUPAC: InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
CH$LINK: CAS 1951-25-3
CH$LINK: INCHIKEY IYIKLHRQXLHMJQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7022592

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 18.490 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$SPLASH: splash10-0002-0400019000-5a8680e807ef5425348f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  100 486 486
  101 27 27
  117 8 8
  128 8 8
  130 12 12
  133 8 8
  142 63 63
  184 12 12
  186 20 20
  201 31 31
  242 20 20
  247 16 16
  390 8 8
  394 8 8
  421 20 20
  518 8 8
  520 133 133
  521 27 27
  573 8 8
  646 999 999
  647 192 192
  648 24 24
//

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