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MassBank Record: MSBNK-Waters-WA002523

Proscillaridin; LC-ESI-Q; MS; POS; 60 V, 75 V

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

ACCESSION: MSBNK-Waters-WA002523
RECORD_TITLE: Proscillaridin; LC-ESI-Q; MS; POS; 60 V, 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Proscillaridin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C30H42O8
CH$EXACT_MASS: 530.28797
CH$SMILES: OC(C(O)1)C(OC(OC(C6)C=C(C5)C(C)(C6)C(C4)([H])C([H])(C5)C(C(C)(C4)2)(CCC2C(C=3)=COC(C3)=O)O)C1O)C
CH$IUPAC: InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
CH$LINK: CAS 466-06-8
CH$LINK: INCHIKEY MYEJFUXQJGHEQK-ALRJYLEOSA-N
CH$LINK: COMPTOX DTXSID5023532

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 15.050 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, 75 V

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

PK$SPLASH: splash10-001i-0412090000-b16f38104addb2e2b583
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  105 20 20
  107 35 35
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  149 16 16
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  161 39 39
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  199 27 27
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  569 78 78
  570 16 16
  571 12 12
  572 67 67
  573 24 24
  594 16 16
//

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