ACCESSION: MSBNK-Fiocruz-FIO00727
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_neg_50eV_1-4_01_1416.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 NEGATIVE
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$SPLASH: splash10-0ue9-0009100000-c753093417a9b812fe57
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  191.034100 326.000000 13
  221.045900 277.000000 11
  233.045100 252.000000 10
  282.052900 324.000000 13
  283.060300 305.000000 12
  295.060100 368.000000 15
  296.068300 1454.000000 58
  297.076300 2380.000000 95
  298.079200 389.000000 15
  307.060500 397.000000 16
  309.075800 308.000000 12
  311.055800 1508.000000 60
  312.058400 383.000000 15
  323.055700 1853.000000 74
  324.063000 1993.000000 79
  325.070900 4003.000000 159
  326.074100 727.000000 29
  335.055800 616.000000 24
  337.070700 882.000000 35
  341.066500 341.000000 14
  351.051500 457.000000 18
  353.066300 25145.000000 999
  354.069800 5741.000000 228
  355.078300 1371.000000 54
  356.084700 277.000000 11
  365.066200 3358.000000 133
  366.070000 881.000000 35
  367.079300 401.000000 16
  379.081800 449.000000 18
  381.061000 355.000000 14
  383.076700 22453.000000 892
  384.079900 5299.000000 211
  385.083000 790.000000 31
  389.066500 265.000000 11
  395.076700 2382.000000 95
  396.080100 590.000000 23
  397.091100 571.000000 23
  407.076200 1032.000000 41
  408.079600 306.000000 12
  413.087400 2876.000000 114
  414.091400 621.000000 25
  425.087200 2386.000000 95
  426.090200 762.000000 30
  437.087600 321.000000 13
  443.097500 3430.000000 136
  444.101900 905.000000 36
  455.097700 713.000000 28
  473.108400 2662.000000 106
  474.112200 581.000000 23
  485.110200 309.000000 12
  503.118900 1260.000000 50
  504.122400 368.000000 15
  545.129900 397.000000 16
  563.139800 1266.000000 50
  564.142700 337.000000 13
//