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MassBank Record: BML01520

2',6-Dihydroxyflavanone; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01520
RECORD_TITLE: 2',6-Dihydroxyflavanone; 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 0.922

CH$NAME: 2',6-Dihydroxyflavanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O4
CH$EXACT_MASS: 256.073559
CH$SMILES: C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3O
CH$IUPAC: InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2
CH$LINK: CHEMSPIDER 4282109
CH$LINK: PUBCHEM CID:5106787
CH$LINK: INCHIKEY JMSUEPQZGKBECJ-UHFFFAOYSA-N

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 6.828
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 109
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0900000000-6eefa3ed3a0630f37163
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  107.0141 697 129
  107.0402 25 5
  108.0218 1234 228
  108.0521 20 4
  108.1198 21 4
  109.0295 5407 999
  109.0649 101 19
  109.081 39 7
  109.098 61 11
  109.127 64 12
  109.1588 21 4
  109.2257 22 4
  109.2679 21 4
  109.2756 20 4
  109.4357 32 6
  109.5461 30 6
  110.7705 36 7
  117.0339 566 105
  117.0587 36 7
  119.0504 2436 450
  119.0826 77 14
  119.1507 33 6
  121.0219 30 6
  133.0279 31 6
  135.0082 503 93
  135.0465 21 4
  137.0243 58 11
  145.0294 94 17
  149.0236 444 82
  149.0599 28 5
  161.0243 1100 203
  161.0446 29 5
  161.0536 37 7
  193.0614 73 13
  196.0567 53 10
  205.6641 27 5
  209.0479 21 4
  209.0617 115 21
  211.0704 38 7
  211.0842 33 6
  213.0571 36 7
  219.0395 26 5
  219.0535 22 4
  237.054 272 50
  255.0569 49 9
  255.0744 48 9
  255.2328 199 37
//

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