ACCESSION: MSBNK-BS-BS003496
RECORD_TITLE: 5,7-Dihydroxy-2'-methoxyflavone; LC-ESI-QTOF; MS
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$NAME: 5,7-Dihydroxy-2'-methoxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.0685
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3OC)O)O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-13-5-3-2-4-10(13)14-8-12(19)16-11(18)6-9(17)7-15(16)21-14/h2-8,17-18H,1H3
CH$LINK: CAS 10458-35-2
CH$LINK: INCHIKEY SWYVZKGICYEZDR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5378210

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 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8827-1505.23
AC$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 871.2 sec

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

PK$SPLASH: splash10-001i-0090000000-19f61378a59c83cefe8c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  174.9566 1 1
  242.9446 1 1
  253.0520 17 17
  254.0549 2 2
  268.0376 2 2
  283.0362 1 1
  283.0623 999 999
  284.0652 174 174
  285.0670 18 18
  286.0699 2 2
  319.0378 5 5
  321.0365 2 2
  351.0484 9 9
  352.0501 2 2
  413.0168 1 1
  567.1326 34 34
  568.1347 9 9
  569.1375 2 2
  589.1135 1 1
//