ACCESSION: MSBNK-BS-BS003549
RECORD_TITLE: Tectochrysin (5-hydroxy-7-methoxyflavone); LC-ESI-QTOF; MS2; CE:20 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$NAME: Tectochrysin (5-hydroxy-7-methoxyflavone)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.0736
CH$SMILES: C(OC1=C(C(=C2C(=C1[H])OC(=C(C2=O)[H])C3=C(C(=C(C(=C3[H])[H])[H])[H])[H])O[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3
CH$LINK: CAS 520-28-5
CH$LINK: COMPTOX DTXSID40199962
CH$LINK: INCHIKEY IRZVHDLBAYNPCT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281954

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8825-1505.23
AC$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 1133.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 267.0638
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-01b9-0090000000-ac1e2e9664313fedb1dd
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  165.0194 102 102
  223.7428 70 70
  224.0472 690 690
  225.0511 50 50
  226.0490 78 78
  252.0406 551 551
  253.0434 93 93
  267.0638 999 999
  268.0685 162 162
//