ACCESSION: MSBNK-BS-BS003184
RECORD_TITLE: Diosmetin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.16)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Diosmetin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₂O₆
CH$EXACT_MASS: 300.0634
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])[H])[H])O[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
CH$LINK: CAS 520-34-3
CH$LINK: COMPTOX DTXSID80199966
CH$LINK: INCHIKEY MBNGWHIJMBWFHU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5281612

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8811-1505.2
AC$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 634.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 299.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0190000000-77edda567cd76512c52d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  107.0148 36 36
  123.0073 36 36
  132.0231 46 46
  133.0305 57 57
  134.0377 34 34
  150.0007 32 32
  151.0051 155 155
  188.0483 28 28
  200.0477 41 41
  211.0424 63 63
  227.0362 270 270
  228.0426 95 95
  239.0359 56 56
  240.0413 23 23
  255.0315 154 154
  256.0392 334 334
  257.0439 56 56
  283.0248 77 77
  284.0347 999 999
  285.0388 148 148
  286.0392 33 33
//