ACCESSION: MSBNK-Waters-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: CC BY-NC

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$LINK: CAS 465-16-7
CH$LINK: INCHIKEY JLPDBLFIVFSOCC-XYXFTTADSA-N

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 16.840 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
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
//