MassBank Record: TY000139



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

ACCESSION: TY000139
RECORD_TITLE: Liquiritin; LC-ESI-ITTOF; MS; [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$MASS_SPECTROMETRY: MS_TYPE MS AC$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 10.847450 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 417.122700
PK$SPLASH: splash10-014i-0010900020-e8ffd953ea0c8b65f686 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 241.297000 193497.000000 4 255.071900 6507686.000000 143 256.070500 435125.000000 10 351.114400 184935.000000 4 417.122700 45564989.000000 999 417.299400 634800.000000 14 417.476100 982695.000000 22 417.731400 665437.000000 15 418.124300 10231674.000000 224 418.301200 245002.000000 5 419.127000 2046895.000000 45 453.096000 435125.000000 10 480.119900 1117149.000000 24 481.110100 337469.000000 7 531.120100 3981195.000000 87 532.117100 727267.000000 16 533.115100 245002.000000 5 835.250000 8229552.000000 180 836.250100 4465877.000000 98 837.278600 1006366.000000 22 838.252100 387984.000000 9 839.254100 184935.000000 4 1462.464600 193497.000000 4 //