ACCESSION: MSBNK-BS-BS003588
RECORD_TITLE: 7-Hydroxy-3'-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$NAME: 7-Hydroxy-3'-methoxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.0736
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])[H])O[H])[H])[H])[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3
CH$LINK: INCHIKEY PTXIWVJSAQPKEY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5393153

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 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8812-1505.21
AC$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 720.6 sec

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

PK$SPLASH: splash10-014i-0190000000-04447a8d2a52c21441ea
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  116.9286 6 6
  135.0085 53 53
  136.0120 4 4
  167.0501 18 18
  195.0450 143 143
  196.0491 20 20
  223.0392 9 9
  224.0476 88 88
  225.0513 12 12
  252.0430 282 282
  253.0461 36 36
  254.0483 4 4
  267.0667 999 999
  268.0698 121 121
  269.0721 14 14
  335.0546 6 6
  366.9925 6 6
  535.1414 21 21
  536.1448 8 8
  557.1237 19 19
  558.1274 7 7
  618.0639 4 4
  857.1360 5 5
  1124.2030 17 17
  1125.2061 12 12
  1126.2125 4 4
//