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MassBank Record: BML00198

Fraxetin; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML00198
RECORD_TITLE: Fraxetin; 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 0.543

CH$NAME: Fraxetin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H8O5
CH$EXACT_MASS: 208.037173
CH$SMILES: COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O
CH$IUPAC: InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3
CH$LINK: CAS 574-84-5
CH$LINK: CHEMSPIDER 4437972
CH$LINK: PUBCHEM CID:5273569
CH$LINK: INCHIKEY HAVWRBANWNTOJX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00205992

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 4.007
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 192
MS$FOCUSED_ION: PRECURSOR_M/Z 207.0299
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-052f-0950000000-1d6c52e31f35fcd240e0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  108.0212 173 46
  127.2727 23 6
  184.5088 20 5
  191.006 62 16
  192.0054 3775 999
  192.0397 146 39
  192.0569 23 6
  192.0672 73 19
  192.1002 38 10
  192.1344 52 14
  192.369 24 6
  192.3926 21 6
  207.0292 2926 774
//

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