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
//