MassBank Record: TY000202

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Nodakenin; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-

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

ACCESSION: TY000202
RECORD_TITLE: Nodakenin; LC-ESI-ITTOF; MS; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Nodakenin
CH$NAME: (+)-Marmesinin
CH$NAME: (2R)-2-[1-(beta-D-Glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one
CH$NAME: (R)-2-[1-(beta-D-Glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one
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

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$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 11.930783 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 467.162600

PK$SPLASH: splash10-014i-0000900010-4e8ead73a476905a6f44
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  227.075100 3641698.000000 65
  228.075300 314133.000000 6
  245.084700 418323.000000 7
  407.144700 9288557.000000 165
  407.493800 241078.000000 4
  408.134200 1599620.000000 28
  409.144300 314133.000000 6
  443.117400 565779.000000 10
  453.146000 359401.000000 6
  467.162600 56205152.000000 999
  467.349600 1031890.000000 18
  467.536600 1371716.000000 24
  467.827500 590781.000000 11
  468.160100 16039652.000000 285
  469.158600 3632566.000000 65
  470.137400 2379084.000000 42
  471.138100 520511.000000 9
  521.122000 4065324.000000 72
  522.131600 1344977.000000 24
  523.120200 260778.000000 5
  815.272600 7431810.000000 132
  816.288100 3198550.000000 57
  817.276900 1183868.000000 21
  875.304200 3071964.000000 55
  876.299600 1851267.000000 33
  877.295500 305001.000000 5
//