MassBank Record: WA001117



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

ACCESSION: WA001117
RECORD_TITLE: Canrenoic acid; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Canrenoic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C22H30O4 CH$EXACT_MASS: 358.21441 CH$SMILES: OC(=O)CCC(O)(C4)C(C)(C3)C([H])(C4)C([H])(C=1)C([H])(C3)C(C)(C2)C(=CC(=O)C2)C1 CH$IUPAC: InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1 CH$LINK: CAS 2181-04-6
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 15.200 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: splash10-0a4i-0229000000-7180fbe3dc27a4ceac12 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 105 8 8 107 12 12 109 12 12 111 16 16 119 12 12 121 12 12 123 8 8 133 8 8 135 8 8 137 8 8 143 8 8 145 20 20 147 16 16 149 8 8 155 8 8 157 16 16 159 20 20 161 39 39 163 20 20 165 8 8 169 20 20 171 16 16 173 39 39 179 12 12 181 8 8 185 8 8 187 43 43 197 8 8 199 20 20 205 114 114 206 16 16 209 12 12 213 16 16 215 8 8 223 43 43 225 16 16 227 20 20 231 8 8 235 8 8 241 12 12 243 27 27 245 12 12 259 8 8 263 12 12 265 20 20 277 8 8 279 8 8 281 12 12 283 31 31 287 8 8 295 12 12 305 47 47 306 8 8 323 86 86 324 16 16 341 239 239 342 39 39 359 999 999 360 188 188 361 20 20 397 8 8 400 20 20 //