ACCESSION: MSBNK-BS-BS003818
RECORD_TITLE: 3',4',7,8-Tetrahydroxyflavanone; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.07)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3',4',7,8-Tetrahydroxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.0634
CH$SMILES: C1[C@H](OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O
CH$IUPAC: InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2/t13-/m0/s1
CH$LINK: INCHIKEY ZPVNWCMRCGXRJD-ZDUSSCGKSA-N
CH$LINK: PUBCHEM CID:91196552

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 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.25
AC$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 262.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 285.0408
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0900000000-4f5316d0b5ef2550d083
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  107.0143 12 12
  123.0087 65 65
  124.0133 10 10
  133.0295 20 20
  134.0379 15 15
  135.0452 999 999
  136.0493 44 44
  151.0036 225 225
  152.0079 10 10
  169.0137 26 26
  227.0375 9 9
  241.0522 9 9
  269.0477 16 16
  285.0408 11 11
  287.0556 33 33
//