MassBank Record: WA002805



 Desethylamiodarone; LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002805
RECORD_TITLE: Desethylamiodarone; LC-ESI-Q; MS; POS; 90 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$NAME: Desethylamiodarone CH$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$LINK: CAS 83409-32-9
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 16.100 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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0kmj-0494010000-312f5eacdf20d3aad9ea PK$NUM_PEAK: 111 PK$PEAK: m/z int. rel.int. 103 20 20 120 24 24 121 31 31 124 8 8 131 259 259 132 20 20 133 16 16 145 35 35 152 8 8 157 16 16 159 666 666 160 47 47 165 8 8 171 59 59 172 8 8 181 16 16 183 24 24 191 8 8 192 16 16 193 16 16 194 12 12 195 8 8 196 8 8 201 811 811 202 90 90 205 31 31 206 16 16 207 12 12 208 12 12 209 12 12 218 35 35 219 31 31 220 31 31 221 133 133 222 27 27 223 8 8 231 24 24 232 16 16 233 39 39 234 59 59 235 59 59 236 16 16 237 8 8 238 8 8 246 16 16 247 353 353 248 74 74 249 78 78 250 39 39 251 16 16 259 39 39 260 16 16 261 20 20 262 20 20 263 74 74 264 67 67 265 16 16 268 20 20 273 35 35 275 63 63 276 129 129 277 63 63 278 24 24 279 24 24 289 8 8 290 39 39 291 16 16 292 16 16 293 12 12 307 8 8 319 12 12 320 8 8 331 16 16 334 12 12 345 16 16 347 63 63 348 35 35 349 8 8 357 8 8 359 8 8 360 12 12 361 8 8 363 8 8 371 8 8 373 999 999 374 43 43 375 24 24 376 16 16 377 16 16 378 8 8 389 12 12 391 20 20 393 12 12 399 20 20 402 8 8 405 12 12 409 8 8 417 8 8 421 35 35 433 16 16 461 27 27 474 8 8 475 8 8 492 24 24 493 8 8 517 43 43 518 8 8 547 282 282 548 47 47 618 161 161 619 27 27 //