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MassBank Record: BML01066

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

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

ACCESSION: BML01066
RECORD_TITLE: Chrysin; 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 1.174

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 8.643
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$SPLASH: splash10-0udi-0190000000-8f5ac4706417c39a2d62
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  101.0409 62 1
  107.0128 982 22
  107.0418 45 1
  107.1088 22 0
  111.0157 22 0
  115.0556 59 1
  119.0499 194 4
  121.0314 38 1
  125.0353 29 1
  139.0544 89 2
  143.0488 1322 29
  143.0875 55 1
  145.0273 587 13
  145.0396 33 1
  145.063 25 1
  148.0146 174 4
  151.0027 337 7
  151.0334 25 1
  153.0708 208 5
  155.0468 94 2
  157.0567 21 0
  157.0654 75 2
  165.0693 329 7
  167.0492 227 5
  169.0667 36 1
  175.0063 29 1
  180.0576 409 9
  181.065 503 11
  181.0991 31 1
  183.0455 107 2
  185.0603 472 11
  187.0394 96 2
  191.0528 21 0
  197.0561 46 1
  197.0709 20 0
  208.0521 143 3
  208.9878 29 1
  209.0599 1805 40
  209.1033 46 1
  209.1181 45 1
  209.1973 22 0
  211.0377 404 9
  211.0596 24 1
  219.3557 23 1
  225.0555 211 5
  232.3946 21 0
  253.0038 25 1
  253.0499 44907 999
//

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