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MassBank Record: TY000140

Liquiritin; LC-ESI-ITTOF; MS2; [M-H]-

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

ACCESSION: TY000140
RECORD_TITLE: Liquiritin; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Liquiritin
CH$NAME: Likviritin
CH$NAME: (2S)-2-[4-(beta-D-Glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one
CH$NAME: (S)-2-[4-(beta-D-Glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one
CH$NAME: 4',7-Dihydroxyflavanone 4'-(beta-D-glucopyranoside)
CH$NAME: 4',7-Dihydroxyflavanone 4'-(beta-D-glucoside)
CH$NAME: 7-Hydroxyflavanone 4'-O-glucoside
CH$NAME: Liquiritoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C21H22O9
CH$EXACT_MASS: 418.12638
CH$SMILES: OCC(O1)C(O)C(O)C(O)C(Oc(c4)ccc(c4)C(C2)Oc(c3)c(ccc(O)3)C(=O)2)1
CH$IUPAC: InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
CH$LINK: CAS 551-15-5
CH$LINK: INCHIKEY DEMKZLAVQYISIA-ZRWXNEIDSA-N
CH$LINK: COMPTOX DTXSID40203619

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 10.820383 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 255.071900
MS$FOCUSED_ION: PRECURSOR_M/Z 417.118600

PK$SPLASH: splash10-0a4i-0090000000-5d8899e4eac7a9a20ad9
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  135.007600 301502.000000 53
  254.964500 30361.000000 5
  255.071900 5675827.000000 999
  255.210100 109182.000000 19
  255.348300 143467.000000 25
  255.547900 73426.000000 13
  256.070500 1059238.000000 186
  257.071000 164635.000000 29
//

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