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MassBank Record: MSBNK-Waters-WA002524

Proscillaridin; LC-ESI-Q; MS; POS; 30 V, 45 V

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

ACCESSION: MSBNK-Waters-WA002524
RECORD_TITLE: Proscillaridin; LC-ESI-Q; MS; POS; 30 V, 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Proscillaridin
CH$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 30 V, 45 V

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

PK$SPLASH: splash10-001i-0000090000-d4b1cbc3e66bf677406a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  101 16 16
  122 35 35
  367 59 59
  531 999 999
  532 306 306
  533 43 43
  548 59 59
  549 20 20
  569 24 24
  570 12 12
  572 55 55
  573 12 12
//

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