ACCESSION: MSBNK-Fiocruz-FIO00717
RECORD_TITLE: Isoorientin; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
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_50eV_1-3_01_1412.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 50 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$SPLASH: splash10-0002-0194000000-9fa66958d360fb4c808e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  133.029400 878.000000 209
  163.039500 299.000000 71
  175.039500 316.000000 75
  191.034500 250.000000 60
  193.013800 336.000000 80
  268.037300 466.000000 111
  269.045400 1721.000000 411
  270.049600 421.000000 100
  284.032400 1502.000000 358
  285.040400 1534.000000 366
  286.043100 259.000000 62
  297.040600 3392.000000 809
  298.047800 4187.000000 999
  299.055700 3252.000000 776
  300.059600 509.000000 121
  309.040600 267.000000 64
  311.056000 1061.000000 253
  324.028600 281.000000 67
  327.051100 4091.000000 976
  328.054500 826.000000 197
  339.051100 750.000000 179
  340.054600 286.000000 68
  357.061300 1034.000000 247
//