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MassBank Record: WA002668

Oleandrin; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA002668
RECORD_TITLE: Oleandrin; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-03di-0904010000-a3ec36a3838e079b46d0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  101 35 35
  104 12 12
  109 16 16
  113 999 999
  114 47 47
  122 27 27
  127 39 39
  145 360 360
  146 27 27
  162 12 12
  195 31 31
  255 12 12
  272 16 16
  337 94 94
  338 24 24
  355 165 165
  356 35 35
  373 325 325
  374 74 74
  414 12 12
  433 78 78
  434 20 20
  474 12 12
  499 12 12
  517 43 43
  577 86 86
  578 35 35
  594 71 71
  595 20 20
  615 31 31
//

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