ACCESSION: MSBNK-Waters-WA002669
RECORD_TITLE: Oleandrin; LC-ESI-Q; MS; POS; 30 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 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-03gj-0903350000-1143c0ac303e4cb67b20
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  101 114 114
  105 27 27
  113 999 999
  114 31 31
  122 59 59
  130 12 12
  145 584 584
  146 39 39
  162 55 55
  195 47 47
  225 16 16
  255 51 51
  272 71 71
  293 12 12
  337 16 16
  355 106 106
  356 24 24
  373 458 458
  374 110 110
  375 12 12
  414 27 27
  415 27 27
  433 509 509
  434 118 118
  435 16 16
  474 82 82
  475 20 20
  499 16 16
  517 161 161
  518 51 51
  545 20 20
  558 27 27
  559 12 12
  577 400 400
  578 145 145
  580 16 16
  594 274 274
  595 90 90
  596 16 16
  599 20 20
  615 59 59
  616 24 24
  618 63 63
  619 20 20
  640 12 12
//