ACCESSION: MSBNK-Fiocruz-FIO00721
RECORD_TITLE: Isoschaftoside; 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] CBA22_Isoschaftoside_pos_40eV_1-4_01_1388.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 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$SPLASH: splash10-056r-0009600000-0dd49843a8c6d6c26683
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  121.029100 531.000000 15
  283.060200 516.000000 15
  294.052400 585.000000 17
  295.060100 9349.000000 269
  296.063500 1649.000000 47
  307.060300 7559.000000 217
  308.064100 1634.000000 47
  309.073000 543.000000 16
  313.070800 1710.000000 49
  321.075000 1315.000000 38
  322.080300 356.000000 10
  323.055200 1305.000000 37
  325.070900 21245.000000 610
  326.074200 3946.000000 113
  327.077000 635.000000 18
  333.076300 699.000000 20
  335.091500 1392.000000 40
  336.062800 706.000000 20
  337.071000 16734.000000 481
  338.074600 3367.000000 97
  339.082500 843.000000 24
  345.075900 643.000000 18
  347.091500 623.000000 18
  349.071100 13050.000000 375
  350.074300 2825.000000 81
  351.085100 2268.000000 65
  352.090000 456.000000 13
  353.066500 781.000000 22
  355.081500 10409.000000 299
  356.084800 1874.000000 54
  361.071000 6592.000000 189
  362.075000 1523.000000 44
  363.086100 4522.000000 130
  364.089400 969.000000 28
  365.101000 746.000000 21
  367.081200 3732.000000 107
  368.084900 717.000000 21
  373.070900 2842.000000 82
  374.074500 782.000000 22
  375.085700 1103.000000 32
  377.066700 594.000000 17
  379.081600 32228.000000 926
  380.084900 7236.000000 208
  381.090300 1559.000000 45
  385.091200 717.000000 21
  387.086700 685.000000 20
  389.101800 659.000000 19
  391.081700 29507.000000 848
  392.085000 6548.000000 188
  393.090900 1508.000000 43
  397.092100 3506.000000 101
  398.095600 821.000000 24
  401.102600 847.000000 24
  403.081800 4852.000000 139
  404.085300 1202.000000 35
  405.096400 1171.000000 34
  407.076900 643.000000 18
  409.092300 34781.000000 999
  410.095600 8381.000000 241
  411.098300 1641.000000 47
  415.081700 3082.000000 89
  416.086000 671.000000 19
  417.096000 1164.000000 33
  419.113000 929.000000 27
  421.092400 5519.000000 159
  422.095600 1311.000000 38
  423.102200 422.000000 12
  427.102600 11630.000000 334
  428.105900 2681.000000 77
  429.099100 1369.000000 39
  430.100600 380.000000 11
  433.092500 7479.000000 215
  434.095600 1818.000000 52
  435.103300 593.000000 17
  439.103000 4059.000000 117
  440.106400 961.000000 28
  445.092400 4937.000000 142
  446.096000 1347.000000 39
  447.106800 1059.000000 30
  451.102800 2522.000000 72
  452.106400 633.000000 18
  457.093800 4158.000000 119
  458.098000 915.000000 26
  463.102300 4599.000000 132
  464.106100 1324.000000 38
  465.114400 595.000000 17
  469.112900 1378.000000 40
  475.102900 5608.000000 161
  476.106600 1332.000000 38
  481.113600 5806.000000 167
  482.117100 1625.000000 47
  493.112900 6087.000000 175
  494.116200 1435.000000 41
  499.123800 2086.000000 60
  500.128000 473.000000 14
  511.123800 6431.000000 185
  512.127500 1699.000000 49
  513.129900 374.000000 11
  529.134600 1913.000000 55
  530.137700 463.000000 13
//