MassBank Record: WA000603



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

ACCESSION: WA000603
RECORD_TITLE: Verapamil; 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$NAME: Verapamil CH$COMPOUND_CLASS: N/A CH$FORMULA: C27H38N2O4 CH$EXACT_MASS: 454.28316 CH$SMILES: c(c2OC)(OC)ccc(c2)C(CCCN(C)CCc(c1)cc(OC)c(OC)c1)(C(C)C)C#N CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 14.740 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: splash10-0uxr-0900000000-6ec90d0a598b4c0e6ecd PK$NUM_PEAK: 68 PK$PEAK: m/z int. rel.int. 103 125 125 104 16 16 105 380 380 106 12 12 107 118 118 108 16 16 109 20 20 110 12 12 118 82 82 119 71 71 120 67 67 121 110 110 122 78 78 123 24 24 124 24 24 131 31 31 132 8 8 133 208 208 134 184 184 135 259 259 136 47 47 137 47 47 138 39 39 139 35 35 144 8 8 146 24 24 147 12 12 149 16 16 150 815 815 151 212 212 152 47 47 159 8 8 160 12 12 161 8 8 162 8 8 163 8 8 164 8 8 165 999 999 166 90 90 167 8 8 174 8 8 175 8 8 176 16 16 177 82 82 178 8 8 179 8 8 186 8 8 187 20 20 188 12 12 191 31 31 194 8 8 198 16 16 202 16 16 203 16 16 212 8 8 214 8 8 216 8 8 217 12 12 218 59 59 233 8 8 243 12 12 245 12 12 260 71 71 261 55 55 303 55 55 304 8 8 455 35 35 456 8 8 //