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MassBank Record: BML01696

Liquiritin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01696
RECORD_TITLE: Liquiritin; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 135
MS$FOCUSED_ION: PRECURSOR_M/Z 417.1191
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kr-0900000000-fd307cf29d74444caaf6
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  119.0496 4815 921
  119.0833 216 41
  119.0976 64 12
  119.1053 30 6
  119.1509 62 12
  119.3487 22 4
  120.0206 101 19
  129.7107 22 4
  135.0077 5222 999
  135.0421 136 26
  135.0607 64 12
  135.0784 32 6
  135.1158 60 11
  135.1629 26 5
  135.2255 22 4
  135.587 24 5
  135.981 23 4
  148.0126 161 31
  149.0253 103 20
  169.0613 22 4
  203.2957 40 8
  211.0717 21 4
  213.0505 55 11
  222.8857 22 4
  226.0704 23 4
  255.0666 839 161
  255.1027 41 8
  255.1232 33 6
  294.1083 20 4
  298.693 22 4
  335.913 30 6
  348.1144 24 5
//

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