ACCESSION: MSBNK-BS-BS003491
RECORD_TITLE: 6,7,3',4'-Tetrahydroxyflavanone; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 6,7,3',4'-Tetrahydroxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.0634
CH$SMILES: C1(=C(C=C2C(=C1)OC(CC2=O)C3=CC=C(C(=C3)O)O)O)O
CH$IUPAC: InChI=1S/C15H12O6/c16-9-2-1-7(3-11(9)18)14-5-10(17)8-4-12(19)13(20)6-15(8)21-14/h1-4,6,14,16,18-20H,5H2
CH$LINK: INCHIKEY ZIKILYZOICUSQT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12314367

AC$INSTRUMENT: Bruker impact HD
AC$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.24
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 264 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 287.0574
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0f79-0910000000-c2926698a4d754ca0ab8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  107.0142 44 44
  111.0093 126 126
  123.0093 86 86
  133.0299 32 32
  134.0363 24 24
  135.0455 998 998
  136.0499 80 80
  151.0039 999 999
  152.0079 47 47
  161.0253 50 50
  165.0200 39 39
  169.0099 31 31
  199.0382 48 48
  215.0348 39 39
  223.0402 116 116
  224.0463 56 56
  225.0498 25 25
  241.0492 47 47
  245.0430 27 27
  267.0300 31 31
  269.0449 24 24
  287.0574 108 108
//