MassBank Record: MSBNK-Waters-WA001189
ACCESSION: MSBNK-Waters-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
//