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) \n

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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 1951-25-3
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 18.490 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //