MassBank Record: TY000140



 Liquiritin; LC-ESI-ITTOF; MS2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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
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$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$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 //