ACCESSION: MSBNK-Washington_State_Univ-BML00211
RECORD_TITLE: Fraxetin; 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 0.543

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 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$SPLASH: splash10-0006-0900000000-c9b821d885fe7313627a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  108.022 781 260
  120.022 173 58
  126.3215 24 8
  136.016 77 26
  147.0077 32 11
  162.9969 46 15
  163.0049 25 8
  164.0137 186 62
  175.0091 52 17
  190.9935 76 25
  192.0055 3002 999
  192.0401 43 14
  192.0496 112 37
  192.135 31 10
  192.2874 22 7
  192.5233 23 8
  207.0275 95 32
//