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MassBank Record: WA001189

Amiodarone; LC-ESI-Q; MS; POS; 45 V

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

ACCESSION: WA001189
RECORD_TITLE: Amiodarone; 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$NAME: Amiodarone
CH$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 45 V

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

PK$SPLASH: splash10-0002-0000019000-3b8ebab102bcfcbeba9d
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  100 74 74
  101 8 8
  142 24 24
  184 8 8
  186 12 12
  242 90 90
  243 12 12
  394 16 16
  421 20 20
  492 16 16
  518 12 12
  520 172 172
  521 35 35
  552 12 12
  646 999 999
  647 219 219
  648 27 27
//

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