MassBank Record: WA001294



 Dothiepin; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001294
RECORD_TITLE: Dothiepin; 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$NAME: Dothiepin CH$COMPOUND_CLASS: N/A CH$FORMULA: C19H21NS CH$EXACT_MASS: 295.13947 CH$SMILES: CN(C)CCC=C(c21)c(c3)c(ccc3)SCc(cccc2)1 CH$IUPAC: InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- CH$LINK: CAS 113-53-1
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 14.500 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: splash10-00kb-0290000000-2dcea5fe72180fffab84 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 117 360 360 118 31 31 123 157 157 124 12 12 128 8 8 129 16 16 135 16 16 141 31 31 142 39 39 143 8 8 147 251 251 148 27 27 149 12 12 159 27 27 173 51 51 174 8 8 178 20 20 179 20 20 191 59 59 192 39 39 193 8 8 202 8 8 203 31 31 204 16 16 205 20 20 209 133 133 210 39 39 211 313 313 212 71 71 213 20 20 216 8 8 217 110 110 218 529 529 219 98 98 220 8 8 221 47 47 222 149 149 223 466 466 224 82 82 225 709 709 226 114 114 227 39 39 234 8 8 235 12 12 236 168 168 237 35 35 238 12 12 249 27 27 251 505 505 252 94 94 253 71 71 254 12 12 278 12 12 294 27 27 296 999 999 297 219 219 298 63 63 299 8 8 312 16 16 //