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MassBank Record: WA002616

Ouabain; LC-ESI-Q; MS; POS; 15 V

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

ACCESSION: WA002616
RECORD_TITLE: Ouabain; 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$NAME: Ouabain
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H44O12
CH$EXACT_MASS: 584.28328
CH$SMILES: C(C2(O)3)CC(C2(CC(O)C([H])(C(CO)46)C3(CCC(CC(CC6O)OC(O5)C(O)C(O)C(C(C)5)O)4O)[H])C)C(C1)=CC(=O)O1
CH$IUPAC: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22+,23+,24+,25-,26+,27-,28+,29-/m0/s1
CH$LINK: CAS 630-60-4
CH$LINK: INCHIKEY LPMXVESGRSUGHW-PUBTVXBGSA-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 10.740 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$SPLASH: splash10-000i-0000090000-481f040a0f5d8618c5a6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  122 47 47
  143 12 12
  173 16 16
  203 16 16
  439 35 35
  549 12 12
  585 999 999
  586 227 227
  587 43 43
  607 16 16
  623 35 35
//

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