ACCESSION: MSBNK-Fiocruz-FIO00711
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_pos_40eV_1-3_01_1384.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 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$SPLASH: splash10-004j-0039000000-914f684e716d9f55ac11
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  137.023700 783.000000 13
  243.029200 1169.000000 20
  269.044500 1770.000000 30
  283.060500 1187.000000 20
  286.047600 974.000000 16
  287.055100 3081.000000 52
  297.075700 1367.000000 23
  299.055500 50963.000000 854
  300.060100 12146.000000 204
  301.063200 1936.000000 32
  311.055500 5133.000000 86
  312.059600 955.000000 16
  313.071000 3741.000000 63
  314.074700 696.000000 12
  321.076400 678.000000 11
  323.055300 1612.000000 27
  324.061900 1178.000000 20
  325.071100 8855.000000 148
  326.074600 1560.000000 26
  327.050800 1539.000000 26
  329.066300 59590.000000 999
  330.069800 11420.000000 191
  331.072100 1726.000000 29
  337.071200 954.000000 16
  339.087000 12235.000000 205
  340.090700 2473.000000 41
  341.066600 2177.000000 36
  343.081300 771.000000 13
  349.071300 1955.000000 33
  353.066300 12138.000000 203
  354.069700 2612.000000 44
  359.077100 2545.000000 43
  365.066300 8415.000000 141
  366.070000 1977.000000 33
  367.081100 2671.000000 45
  368.085300 622.000000 10
  371.076700 784.000000 13
  377.066400 3811.000000 64
  378.070000 1002.000000 17
  383.077000 2108.000000 35
  395.076900 5935.000000 99
  396.081000 1282.000000 21
  413.087600 4744.000000 80
  414.091400 950.000000 16
  431.097800 962.000000 16
//