ACCESSION: MSBNK-Fiocruz-FIO00716
RECORD_TITLE: Isoorientin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
DATE: 2016.01.19 (Created 2014.10.02)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CBA21_Isoorientin_neg_40eV_1-3_01_1411.txt

CH$NAME: Isoorientin
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.10056
CH$SMILES: OCC(C(O)4)OC(C(O)C(O)4)c(c(O)1)c(O)c(C(=O)3)c(OC(=C3)c(c2)cc(O)c(O)c2)c1
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: CAS 4261-42-1
CH$LINK: CHEBI 17965
CH$LINK: CHEMSPIDER 102753
CH$LINK: KEGG C01821
CH$LINK: KNAPSACK C00001055
CH$LINK: NIKKAJI J14.555F
CH$LINK: PUBCHEM 4945
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-VJXVFPJBSA-N
CH$LINK: COMPTOX DTXSID50962609

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Supelco Titan C18 1.9um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2

PK$SPLASH: splash10-056s-0049000000-5e74de890f671cf65fdd
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  133.030200 146.000000 14
  191.035400 156.000000 14
  268.038200 186.000000 17
  269.045500 949.000000 88
  270.048000 204.000000 19
  284.032900 619.000000 57
  285.040200 1951.000000 181
  286.043700 297.000000 28
  297.040500 4589.000000 426
  298.047300 2806.000000 260
  299.055400 2197.000000 204
  300.060300 297.000000 28
  311.055500 674.000000 63
  325.035200 618.000000 57
  327.051200 10769.000000 999
  328.054600 2261.000000 210
  329.056800 330.000000 31
  339.051100 1554.000000 144
  340.055700 218.000000 20
  341.065500 232.000000 22
  355.045400 189.000000 18
  357.061600 6178.000000 573
  358.065800 1226.000000 114
  359.067500 294.000000 27
  369.062100 534.000000 50
  429.082000 191.000000 18
//