ACCESSION: MSBNK-BS-BS003371
RECORD_TITLE: Orientin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.11)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Orientin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.1006
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])[H])O[H])[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H])O[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: CAS 28608-75-5
CH$LINK: COMPTOX DTXSID60182790
CH$LINK: INCHIKEY PLAPMLGJVGLZOV-VPRICQMDSA-N
CH$LINK: PUBCHEM CID:5281675

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8745-1505.14
AC$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 255.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 445.0799
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0000900000-8e6d30577df9f5fc94df
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  445.0799 999 999
  446.0822 251 251
  447.0937 602 602
  448.0959 137 137
//