MassBank Record: WA002667



 Oleandrin; LC-ESI-Q; MS; POS; 60 V, 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002667
RECORD_TITLE: Oleandrin; LC-ESI-Q; MS; POS; 60 V, 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$NAME: Oleandrin CH$COMPOUND_CLASS: N/A CH$FORMULA: C32H48O9 CH$EXACT_MASS: 576.32983 CH$SMILES: [H]C(C36[H])(C(C5)(O)C(CC6)(C)C(C5OC(C)=O)C(C4)=CC(O4)=O)CCC(C31C)([H])CC(OC(C2)OC(C(O)C(OC)2)C)CC1 CH$IUPAC: InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 CH$LINK: CAS 465-16-7
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 16.840 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 60 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0901000000-dca1024cc92b8353abea PK$NUM_PEAK: 73 PK$PEAK: m/z int. rel.int. 101 63 63 105 78 78 107 71 71 109 94 94 111 12 12 113 999 999 114 35 35 117 20 20 119 43 43 121 55 55 122 39 39 123 20 20 125 35 35 127 102 102 128 12 12 129 12 12 131 43 43 133 59 59 135 31 31 139 12 12 141 16 16 143 27 27 145 337 337 146 31 31 147 51 51 149 39 39 151 12 12 154 12 12 155 16 16 157 16 16 159 43 43 161 39 39 163 16 16 169 16 16 171 20 20 173 16 16 175 31 31 183 16 16 184 43 43 185 20 20 187 16 16 189 12 12 195 20 20 197 12 12 199 20 20 201 12 12 209 12 12 211 12 12 213 16 16 215 27 27 227 31 31 229 20 20 241 16 16 255 16 16 277 16 16 291 20 20 309 12 12 337 141 141 338 20 20 355 141 141 356 31 31 373 165 165 374 35 35 433 47 47 499 20 20 517 27 27 577 43 43 594 51 51 595 16 16 599 27 27 615 67 67 616 20 20 640 12 12 //