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MassBank Record: BML01686

Liquiritin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01686
RECORD_TITLE: Liquiritin; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 255
MS$FOCUSED_ION: PRECURSOR_M/Z 417.1191
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0190000000-870077f4ca693ab1b14d
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  119.0503 485 46
  135.0085 1486 141
  135.0412 49 5
  135.0633 28 3
  135.1181 23 2
  252.969 34 3
  255.0656 10565 999
  255.1053 62 6
  255.1163 132 12
  255.1578 24 2
  255.1814 66 6
  255.2136 135 13
  255.2627 55 5
  255.2917 42 4
  255.325 41 4
  255.3437 26 2
  255.394 40 4
  255.4581 30 3
  255.4761 34 3
  255.5207 23 2
  255.5369 35 3
  255.6322 54 5
  255.7018 37 3
  255.7591 33 3
  255.8153 48 5
  255.8864 24 2
  255.9075 31 3
  256.0672 42 4
  256.3339 22 2
  283.0785 42 4
  357.121 28 3
  412.6782 21 2
  417.1171 745 70
//

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