ACCESSION: MSBNK-Fiocruz-FIO00712
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_pos_50eV_1-3_01_1385.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 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$SPLASH: splash10-002b-0149000000-fa53e5ad27925659206e
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  135.044500 617.000000 16
  137.023800 2582.000000 67
  149.023800 1100.000000 28
  161.023700 1025.000000 27
  163.039100 601.000000 16
  165.018500 4250.000000 110
  167.033900 514.000000 13
  177.018000 1081.000000 28
  179.033600 664.000000 17
  183.028700 410.000000 11
  187.039000 554.000000 14
  191.033400 435.000000 11
  195.028900 936.000000 24
  203.033700 562.000000 15
  215.033400 581.000000 15
  243.028500 903.000000 23
  245.044200 629.000000 16
  253.049300 421.000000 11
  255.064600 499.000000 13
  259.059700 531.000000 14
  269.044200 1596.000000 41
  270.050000 600.000000 16
  271.059300 742.000000 19
  272.067100 1119.000000 29
  283.060000 3412.000000 88
  284.064200 729.000000 19
  286.047200 1948.000000 50
  287.054100 2196.000000 57
  288.058100 405.000000 10
  295.060100 973.000000 25
  297.075600 2614.000000 68
  298.079500 471.000000 12
  299.055000 38575.000000 999
  300.061300 17530.000000 454
  301.066000 3420.000000 89
  302.069100 481.000000 12
  309.076400 491.000000 13
  311.055200 6213.000000 161
  312.058700 1177.000000 30
  313.070500 5378.000000 139
  314.074100 987.000000 26
  321.075800 1273.000000 33
  323.055500 1212.000000 31
  324.062200 1643.000000 43
  325.070600 8633.000000 224
  326.074000 1687.000000 44
  327.050000 664.000000 17
  329.065800 29408.000000 762
  330.069200 5994.000000 155
  331.071300 954.000000 25
  337.071000 1392.000000 36
  339.086200 6151.000000 159
  340.089900 1322.000000 34
  341.065700 1377.000000 36
  343.081300 524.000000 14
  349.070700 1283.000000 33
  353.065600 2738.000000 71
  354.069400 500.000000 13
  365.065800 3243.000000 84
  366.069600 798.000000 21
  367.080000 587.000000 15
  377.065400 969.000000 25
  395.076400 778.000000 20
//