MassBank Record: BML01512

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2',6-Dihydroxyflavanone; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01512
RECORD_TITLE: 2',6-Dihydroxyflavanone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 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$SPLASH: splash10-0a4i-0920000000-f8acc422ff55b0e7636c
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  107.0143 157 16
  108.0213 444 45
  109.0293 9892 999
  109.0613 278 28
  109.0771 35 4
  109.098 52 5
  109.1271 155 16
  109.1932 24 2
  109.2303 51 5
  109.255 23 2
  109.263 24 2
  109.287 20 2
  109.3283 33 3
  109.3395 22 2
  109.3474 22 2
  109.3947 24 2
  109.4139 26 3
  109.4855 32 3
  109.7241 22 2
  109.8417 20 2
  109.9387 23 2
  110.0344 35 4
  117.036 102 10
  119.0502 644 65
  119.0731 22 2
  133.0329 28 3
  134.9893 37 4
  135.0086 287 29
  135.0307 22 2
  137.0221 67 7
  145.0275 211 21
  145.0373 57 6
  149.0208 102 10
  160.0085 40 4
  160.0192 22 2
  161.0231 1407 142
  161.0561 32 3
  161.0718 22 2
  161.1428 21 2
  193.0652 25 3
  196.0449 23 2
  196.0598 28 3
  209.0609 52 5
  211.079 247 25
  237.0554 180 18
  255.0644 3942 398
//