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MassBank Record: BML00147

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

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

ACCESSION: BML00147
RECORD_TITLE: Glabranine; 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 1.372

CH$NAME: Glabranine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H20O4
CH$EXACT_MASS: 324.136159
CH$SMILES: CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)O)C
CH$IUPAC: InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3
CH$LINK: CAS 41983-91-9
CH$LINK: CHEMSPIDER 2397096
CH$LINK: PUBCHEM CID:3144815
CH$LINK: INCHIKEY DAWSYIQAGQMLFS-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 10.124
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 323
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0119000000-40f76677a3f330df6a8e
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  109.0664 390 8
  133.0661 834 17
  136.0158 890 18
  145.0651 301 6
  151.0757 972 19
  161.0234 324 6
  164.0106 2424 49
  169.0659 285 6
  171.0439 955 19
  175.0743 440 9
  176.0115 355 7
  219.0651 2191 44
  232.0773 250 5
  237.1275 445 9
  245.0811 352 7
  267.0653 421 8
  268.0743 876 18
  279.1404 1076 22
  280.0719 366 7
  281.1166 2326 47
  295.1325 449 9
  323.1286 49818 999
//

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