ACCESSION: MSBNK-Washington_State_Univ-BML01676
RECORD_TITLE: Liquiritin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.694

CH$NAME: Liquiritin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₂O₉
CH$EXACT_MASS: 418.126382
CH$SMILES: C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
CH$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
CH$LINK: CHEMSPIDER 3021864
CH$LINK: PUBCHEM CID:3794292
CH$LINK: INCHIKEY DEMKZLAVQYISIA-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.069
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 417
MS$FOCUSED_ION: PRECURSOR_M/Z 417.1191
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-066r-0070900000-46ea92a0b30441b59a05
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  119.0492 191 24
  132.8763 20 3
  135.0081 266 34
  255.0661 5555 700
  255.1162 197 25
  255.1383 45 6
  255.1508 61 8
  255.1763 28 4
  255.2139 66 8
  255.2704 30 4
  255.3182 26 3
  255.3835 27 3
  255.4406 30 4
  255.5079 39 5
  255.6379 21 3
  255.6791 26 3
  255.7576 25 3
  256.0663 36 5
  311.3334 33 4
  334.9908 38 5
  357.1267 32 4
  417.1177 7926 999
//