ACCESSION: MSBNK-BS-BS003551
RECORD_TITLE: Tectochrysin (5-hydroxy-7-methoxyflavone); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.22)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8741-1505.11
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-066r-0090050000-7d2f57f39c92f3d1078f
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  224.0480 27 27
  252.0433 51 51
  267.0674 999 999
  268.0703 138 138
  269.0727 16 16
  335.0543 63 63
  336.0574 11 11
  389.1030 13 13
  541.1469 31 31
  542.1503 11 11
  556.0020 30 30
  557.1221 490 490
  558.1251 143 143
  559.1284 27 27
  625.1100 18 18
  841.1607 19 19
  847.1786 75 75
  848.1808 36 36
  1131.2216 16 16
  1132.2262 11 11
//