ACCESSION: MSBNK-BS-BS003365
RECORD_TITLE: Liquiritigenin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.11.19)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Liquiritigenin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₂O₄
CH$EXACT_MASS: 256.0736
CH$SMILES: C1([C@]([H])(OC2=C(C1=O)C(=C(C(=C2[H])O[H])[H])[H])C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])([H])[H]
CH$IUPAC: InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
CH$LINK: CAS 578-86-9
CH$LINK: COMPTOX DTXSID90206493
CH$LINK: INCHIKEY FURUXTVZLHCCNA-AWEZNQCLSA-N
CH$LINK: PUBCHEM CID:114829

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8809-1505.2
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 445.8 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4i-0090010000-4f0e0e7c69cd0563f154
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  255.0689 999 999
  256.0720 131 131
  511.1447 163 163
  512.1481 44 44
//