ACCESSION: MSBNK-BS-BS003489
RECORD_TITLE: 6,7,3',4'-Tetrahydroxyflavanone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.20)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.878-1505.17
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0090010000-1f8938e7da575839a3b3
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  111.0088 24 24
  135.0439 34 34
  151.0017 81 81
  161.0222 11 11
  164.9806 10 10
  197.0592 12 12
  199.0386 20 20
  215.0340 14 14
  223.0394 67 67
  224.0435 12 12
  241.0506 161 161
  242.0534 22 22
  257.0460 16 16
  267.0306 120 120
  268.0338 19 19
  285.0416 287 287
  286.0446 43 43
  287.0576 999 999
  288.0606 128 128
  289.0626 17 17
  299.0209 41 41
  301.0365 58 58
  303.0519 54 54
  309.0388 12 12
  317.0309 21 21
  319.0466 18 18
  571.0876 18 18
  573.1032 34 34
  574.1054 11 11
  575.1193 75 75
  576.1227 21 21
  583.0518 29 29
  585.0676 56 56
  586.0704 15 15
  587.0831 32 32
  597.0988 10 10
  599.0467 15 15
  601.0615 19 19
  603.0782 25 25
  605.0945 16 16
  628.0323 10 10
//