ACCESSION: MSBNK-BS-BS003538
RECORD_TITLE: 5,7-Dihydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.24)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 5,7-Dihydroxy-3',4'-dimethoxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₁₆O₆
CH$EXACT_MASS: 316.0947
CH$SMILES: C1(=CC(=C2C(=C1)OC(CC2=O)C3=CC=C(OC)C(OC)=C3)O)O
CH$IUPAC: InChI=1S/C17H16O6/c1-21-13-4-3-9(5-15(13)22-2)14-8-12(20)17-11(19)6-10(18)7-16(17)23-14/h3-7,14,18-19H,8H2,1-2H3
CH$LINK: INCHIKEY HRFSSDXPHTZMLA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14466293

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.22
AC$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 742.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 315.09
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4r-0930000000-523d684d8f49390fccf3
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  107.0138 217 217
  108.0212 999 999
  119.0513 125 125
  123.0069 227 227
  124.0162 305 305
  125.0233 111 111
  133.0289 90 90
  135.0438 135 135
  136.0150 839 839
  147.0440 102 102
  151.0021 358 358
  152.0086 92 92
  155.0486 72 72
  164.0096 754 754
  165.0139 76 76
  174.0352 75 75
  175.0378 136 136
  185.0591 80 80
  189.0529 128 128
  196.0002 257 257
  199.0378 172 172
  200.0435 95 95
  213.0548 86 86
  215.0332 78 78
  216.0405 65 65
  217.0484 107 107
  227.0712 172 172
  229.0496 92 92
  230.0569 66 66
  241.0489 145 145
  243.0314 123 123
  255.0639 86 86
  257.0445 341 341
  258.0482 108 108
  271.0619 184 184
  285.0407 316 316
  299.0574 191 191
//