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MassBank Record: BML01628

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

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

ACCESSION: BML01628
RECORD_TITLE: Chrysoeriol; 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 1.093

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 8.058
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 284
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0561
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0090000000-8a5f685e7c770df2fae8
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  101.0591 42 5
  134.0318 21 3
  138.9932 29 4
  145.0325 26 3
  156.9842 30 4
  159.0039 46 6
  173.0125 149 18
  181.211 23 3
  212.0369 39 5
  215.2641 54 7
  217.0016 239 29
  227.0363 91 11
  230.0275 26 3
  242.2534 21 3
  255.0263 70 9
  255.6497 22 3
  256.037 709 86
  256.0834 41 5
  256.1206 30 4
  257.0468 24 3
  268.2201 31 4
  283.0228 30 4
  283.9762 22 3
  284.0325 8202 999
  284.0852 335 41
  284.1228 74 9
  284.1812 105 13
  284.2103 39 5
  284.2333 52 6
  284.2589 58 7
  284.3028 23 3
  284.3394 43 5
  284.3919 27 3
  284.4242 61 7
  284.4512 34 4
  284.4783 25 3
  284.5384 45 5
  284.6036 23 3
  284.6734 42 5
  284.7102 50 6
  284.8157 47 6
  284.9639 33 4
  285.0321 52 6
  285.0775 31 4
  298.7929 22 3
  299.0536 2075 253
//

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