ACCESSION: MSBNK-Fiocruz-FIO00722
RECORD_TITLE: Isoschaftoside; 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] CBA22_Isoschaftoside_pos_50eV_1-4_01_1389.txt

CH$NAME: Isoschaftoside
CH$COMPOUND_CLASS: Natural Product; Flavonoids
CH$FORMULA: C₂₆H₂₈O₁₄
CH$EXACT_MASS: 564.14791
CH$SMILES: Oc(c([C@H](O5)[C@@H]([C@H]([C@@H]([C@H]5CO)O)O)O)1)c([C@H](O4)[C@@H]([C@@H](O)[C@@H](O)C4)O)c(c(C2=O)c1OC(c(c3)ccc(O)c3)=C2)O
CH$IUPAC: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
CH$LINK: CHEMSPIDER 2341980
CH$LINK: INCHIKEY OVMFOVNOXASTPA-VYUBKLCTSA-N

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$SPLASH: splash10-004j-0019100000-1bab41f6c87d1446d28f
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  103.039700 291.000000 12
  121.029100 1643.000000 66
  219.028600 592.000000 24
  243.029000 320.000000 13
  245.045100 363.000000 15
  255.028800 408.000000 16
  271.059500 361.000000 15
  273.039700 626.000000 25
  281.081100 314.000000 13
  283.060200 1458.000000 59
  284.065500 353.000000 14
  294.052200 2646.000000 107
  295.060100 16573.000000 669
  296.064000 3261.000000 132
  297.070300 660.000000 27
  305.081100 295.000000 12
  307.060400 10510.000000 425
  308.065700 3033.000000 123
  309.075000 3165.000000 128
  310.078700 634.000000 26
  313.070900 2009.000000 81
  314.074400 358.000000 14
  317.080400 625.000000 25
  319.060200 702.000000 28
  320.067400 1248.000000 50
  321.075800 6008.000000 243
  322.080300 1582.000000 64
  323.055700 1811.000000 73
  324.058600 361.000000 15
  325.070900 24732.000000 999
  326.074400 4755.000000 192
  327.076800 724.000000 29
  329.080700 771.000000 31
  331.061300 360.000000 15
  333.076000 3028.000000 122
  334.080800 1080.000000 44
  335.091700 4850.000000 196
  336.063000 1482.000000 60
  337.071200 22258.000000 899
  338.074500 4304.000000 174
  339.084900 2409.000000 97
  340.089500 551.000000 22
  345.076100 2205.000000 89
  346.080600 644.000000 26
  347.091600 1640.000000 66
  348.062300 529.000000 21
  349.071200 16273.000000 657
  350.074900 3707.000000 150
  351.086200 7314.000000 295
  352.090000 1506.000000 61
  353.066100 810.000000 33
  355.081900 5892.000000 238
  356.084500 1190.000000 48
  357.080600 297.000000 12
  359.092100 494.000000 20
  361.071000 9027.000000 365
  362.075600 2490.000000 101
  363.086600 9842.000000 398
  364.090100 2208.000000 89
  365.099800 1174.000000 47
  366.105400 338.000000 14
  367.081400 4056.000000 164
  368.084700 841.000000 34
  373.071300 4308.000000 174
  374.075200 1176.000000 48
  375.086300 2741.000000 111
  376.090900 734.000000 30
  377.066800 806.000000 33
  378.072500 552.000000 22
  379.081700 22702.000000 917
  380.085000 4658.000000 188
  381.092400 1230.000000 50
  385.069800 359.000000 15
  387.086500 1540.000000 62
  388.090000 393.000000 16
  389.102700 947.000000 38
  390.071700 258.000000 10
  391.081900 22076.000000 892
  392.085100 4977.000000 201
  393.092800 1463.000000 59
  394.099200 302.000000 12
  395.077200 317.000000 13
  397.092100 929.000000 38
  399.087700 511.000000 21
  401.102900 1465.000000 59
  402.105200 401.000000 16
  403.081900 4033.000000 163
  404.085300 1020.000000 41
  405.096700 1643.000000 66
  406.100600 388.000000 16
  407.076900 330.000000 13
  409.092500 9171.000000 370
  410.096000 2221.000000 90
  411.096700 455.000000 18
  415.081600 3130.000000 126
  416.085500 663.000000 27
  417.096600 1432.000000 58
  418.100300 335.000000 14
  419.112500 942.000000 38
  421.092600 3228.000000 130
  422.095700 706.000000 29
  423.105000 306.000000 12
  427.101600 1664.000000 67
  428.103500 445.000000 18
  429.097500 1135.000000 46
  430.100600 326.000000 13
  433.092200 2855.000000 115
  434.096000 818.000000 33
  435.105000 409.000000 17
  439.102800 1141.000000 46
  445.092200 2518.000000 102
  446.095700 662.000000 27
  447.106700 642.000000 26
  451.102700 580.000000 23
  457.092700 1880.000000 76
  458.095800 484.000000 20
  463.102900 1577.000000 64
  464.106100 464.000000 19
  475.102700 1786.000000 72
  476.106500 476.000000 19
  481.113300 653.000000 26
  493.113500 818.000000 33
  494.117200 283.000000 11
  511.123100 383.000000 15
//