ACCESSION: MSBNK-BS-BS003744
RECORD_TITLE: 5,7-Dimethoxy-4'-hydroxyflavanone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 5,7-Dimethoxy-4'-hydroxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₁₆O₅
CH$EXACT_MASS: 300.0998
CH$SMILES: O=C1C=2C(OC(C=3C(=C(C(O[H])=C(C3[H])[H])[H])[H])(C1([H])[H])[H])=C(C(OC([H])([H])[H])=C(C2OC([H])([H])[H])[H])[H]
CH$IUPAC: InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3
CH$LINK: CAS 26207-67-0
CH$LINK: COMPTOX DTXSID40414920
CH$LINK: INCHIKEY REBBZOCNEVVAPX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5271551

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8801-1505.2
AC$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 639 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0092000000-3852931919159fd64dee
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  112.9862 8 8
  174.9570 8 8
  180.9734 5 5
  235.9264 16 16
  239.9029 6 6
  242.9439 16 16
  248.9600 16 16
  299.0919 999 999
  300.0957 160 160
  301.0966 18 18
  304.9138 7 7
  310.9290 12 12
  316.9471 10 10
  335.0683 8 8
  345.0968 61 61
  346.1005 10 10
  378.9157 10 10
  490.0154 5 5
  599.1945 9 9
  655.9920 5 5
  666.0217 39 39
//