ACCESSION: MSBNK-Waters-WA002670
RECORD_TITLE: Oleandrin; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-004l-0000090000-f769d6350bc87b478e9c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  145 24 24
  158 16 16
  255 24 24
  272 82 82
  373 16 16
  433 98 98
  434 12 12
  518 16 16
  577 874 874
  578 270 270
  579 39 39
  594 999 999
  595 368 368
  596 78 78
  599 12 12
  615 51 51
  616 16 16
  618 145 145
  619 39 39
  640 16 16
  645 16 16
//