ACCESSION: MSBNK-Washington_State_Univ-BML01620
RECORD_TITLE: Chrysoeriol; 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 1.093

CH$NAME: Chrysoeriol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₂O₆
CH$EXACT_MASS: 300.063388
CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
CH$IUPAC: InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
CH$LINK: CAS 491-71-4
CH$LINK: CHEMSPIDER 4444263
CH$LINK: PUBCHEM CID:5280666
CH$LINK: INCHIKEY SCZVLDHREVKTSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60197687

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 8.058
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 299
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0561
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0090000000-1784fb1bc26ba2970df0
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  101.1889 25 3
  102.2563 26 3
  124.0475 50 6
  137.477 29 3
  147.8658 26 3
  156.9867 22 3
  192.5906 22 3
  192.6255 26 3
  210.7842 72 8
  217.0011 450 53
  217.055 20 2
  256.0375 139 16
  256.0535 39 5
  269.0472 23 3
  284.0306 1611 190
  284.0832 69 8
  284.1213 23 3
  284.1674 24 3
  284.7149 37 4
  284.9808 23 3
  288.481 21 2
  298.5344 27 3
  298.9971 31 4
  299.0547 8491 999
//