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MassBank Record: TY000095

Glabridin; LC-ESI-ITTOF; MS; [M-H]-

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

ACCESSION: TY000095
RECORD_TITLE: Glabridin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2009.05.18, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Glabridin
CH$NAME: 1,3-Benzenediol, 4-[(3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-
CH$NAME: 1,3-Benzenediol, 4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl)-, (R)-
CH$NAME: 2H,8H-Benzo[1,2-b:3,4-b']dipyran, 1,3-benzenediol deriv.
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C20H20O4
CH$EXACT_MASS: 324.13616
CH$SMILES: Oc(c4)cc(O)c(c4)C(C3)Cc(c2)c(O3)c(C=1)c(c2)OC(C)(C)C1
CH$IUPAC: InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
CH$LINK: CAS 59870-68-7
CH$LINK: NIKKAJI J649.087E
CH$LINK: PUBCHEM 124052
CH$LINK: INCHIKEY LBQIJVLKGVZRIW-ZDUSSCGKSA-N
CH$LINK: COMPTOX DTXSID00208589

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$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$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan
AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
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$CHROMATOGRAPHY: RETENTION_TIME 1408.000 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-00dj-0009006000-c716a9f72a2a43dd18c6
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  323.1287 502103574 999
  324.1314 90015558 179
  647.2675 256861572 511
  648.2712 137588915 274
  649.2772 32171660 64
//

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