MassBank Record: BML01063

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

Mass Spectrum
Chemical Structure
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ACCESSION: BML01063
RECORD_TITLE: Chrysin; 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 1.174

CH$NAME: Chrysin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.057909
CH$SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
CH$LINK: CAS 480-40-0
CH$LINK: CHEMSPIDER 4444926
CH$LINK: PUBCHEM CID:5281607
CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022396

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 8.643
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 253
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0090000000-ac2af4316665e2509d89
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  101.0388 49 1
  107.0151 188 2
  115.0566 87 1
  117.0343 29 0
  118.4439 32 0
  119.0483 21 0
  121.0294 47 1
  131.7029 20 0
  133.2249 43 1
  134.9792 46 1
  139.0566 24 0
  140.2202 30 0
  141.2373 51 1
  143.0485 425 5
  145.0277 273 3
  151.0022 41 1
  152.0618 39 0
  153.0699 50 1
  155.0517 37 0
  165.0715 113 1
  167.0501 74 1
  171.0924 21 0
  171.8888 22 0
  176.6389 22 0
  180.0562 117 1
  181.0775 49 1
  183.0438 46 1
  185.0559 84 1
  187.045 60 1
  197.0604 27 0
  208.0581 26 0
  209.0617 382 5
  209.1234 42 1
  211.0393 108 1
  251.0912 33 0
  252.693 23 0
  252.9669 72 1
  253.0501 80208 999
//