MassBank Record: TY000089

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Nodakenin; LC-ESI-ITTOF; MS; [M+H]+

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

ACCESSION: TY000089
RECORD_TITLE: Nodakenin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.12.13, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Nodakenin
CH$NAME: 7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(beta-D-glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-, (2R)-
CH$NAME: 7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(beta-D-glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-, (R)-
CH$NAME: (+)-Marmesinin
CH$NAME: Nodakenetin, beta-D-glucopyranoside
CH$COMPOUND_CLASS: Natural Product; Coumarin
CH$FORMULA: C20H24O9
CH$EXACT_MASS: 408.1420299999999770079739391803741455078125
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C)(C)C(C2)Oc(c3)c(cc(C=4)c(OC(=O)C4)3)2
CH$IUPAC: InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1
CH$LINK: CAS 495-31-8
CH$LINK: INCHIKEY HXCGUCZXPFBNRD-DNLMCPORSA-N
CH$LINK: NIKKAJI J10.620H
CH$LINK: PUBCHEM CID:73191

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 706.500
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0010900000-eaa455758439b6d90228
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  247.0959 70911254 271
  409.1490 261597990 999
  410.1519 64795650 247
  426.1747 67786271 259
  427.1746 14613188 56
//