MassBank Record: BML01252

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5,3'-Dihydroxyflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01252
RECORD_TITLE: 5,3'-Dihydroxyflavone; LC-ESI-QTOF; MS2; CE 40 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 1.154

CH$NAME: 5,3'-Dihydroxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.057909
CH$SMILES: C1=CC(=CC(=C1)O)C2=CC(=O)C3=C(O2)C=CC=C3O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H
CH$LINK: CHEMSPIDER 588780
CH$LINK: PUBCHEM CID:676030
CH$LINK: INCHIKEY SZMQXDYEGKRZDG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00350239

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.479
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 135
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0900000000-e2f5ab2a285b8b1fce85
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  101.0384 56 5
  105.6577 34 3
  107.0156 382 34
  108.0203 25 2
  117.0344 4222 373
  117.0615 72 6
  117.0677 82 7
  117.0842 103 9
  117.1366 47 4
  117.2104 26 2
  117.4202 22 2
  123.1166 21 2
  129.0341 67 6
  133.0276 304 27
  135.0084 11301 999
  135.0446 364 32
  135.0665 88 8
  135.0889 45 4
  135.1154 164 14
  135.1403 34 3
  135.1505 65 6
  135.1593 20 2
  135.2259 63 6
  135.251 45 4
  135.2707 22 2
  135.3033 34 3
  135.3236 21 2
  135.3517 56 5
  135.3678 37 3
  135.3938 37 3
  135.4679 23 2
  135.5436 28 2
  135.6253 37 3
  135.6497 20 2
  135.6932 30 3
  135.8822 26 2
  152.053 24 2
  153.0391 23 2
  153.0741 83 7
  154.0439 38 3
  157.0312 126 11
  157.0574 24 2
  159.0405 57 5
  163.5168 112 10
  167.0503 30 3
  169.0562 30 3
  171.0509 20 2
  179.0508 63 6
  180.0533 66 6
  181.0658 29 3
  182.0346 79 7
  183.0433 124 11
  185.0203 56 5
  196.0556 74 7
  197.0649 66 6
  208.0449 33 3
  210.0392 27 2
  211.0405 58 5
  214.0483 21 2
  225.0573 150 13
  234.026 40 4
  235.035 41 4
  253.048 311 27
//