ACCESSION: MSBNK-Fiocruz-FIO00710
RECORD_TITLE: Isoorientin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_pos_30eV_1-3_01_1383.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 POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 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$SPLASH: splash10-0fc1-0029200000-25b9dfdec2e9d6c30857
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  269.044600 882.000000 17
  287.055200 1884.000000 37
  299.055500 35233.000000 687
  300.059100 6919.000000 135
  301.060800 944.000000 18
  311.055300 2502.000000 49
  313.070500 710.000000 14
  323.055900 1186.000000 23
  325.070800 1705.000000 33
  327.050400 1578.000000 31
  329.066200 51243.000000 999
  330.069700 9513.000000 185
  331.071900 1238.000000 24
  339.087000 5414.000000 106
  340.090500 1190.000000 23
  341.065700 892.000000 17
  349.070800 742.000000 14
  353.066400 20316.000000 396
  354.069800 4178.000000 81
  355.072000 712.000000 14
  359.076700 2961.000000 58
  360.080400 576.000000 11
  365.066300 6045.000000 118
  366.069700 1330.000000 26
  367.081600 3915.000000 76
  368.085300 834.000000 16
  371.076900 1156.000000 23
  377.066400 4123.000000 80
  378.069400 943.000000 18
  383.076800 7582.000000 148
  384.080500 1772.000000 35
  395.076900 13522.000000 264
  396.080400 3061.000000 60
  397.083500 527.000000 10
  413.087600 17699.000000 345
  414.090900 4248.000000 83
  415.093700 701.000000 14
  431.098300 9901.000000 193
  432.101600 2053.000000 40
  449.108700 5045.000000 98
  450.112200 1195.000000 23
//