ACCESSION: MSBNK-Fiocruz-FIO00726
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_neg_40eV_1-4_01_1415.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 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$SPLASH: splash10-0w30-0009770000-8cdd765a2fa621e832cb
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  297.076800 229.000000 10
  311.056200 567.000000 25
  323.056100 356.000000 16
  324.062700 307.000000 13
  325.072100 537.000000 23
  353.066800 20682.000000 903
  354.070100 4446.000000 194
  355.073900 700.000000 31
  365.066900 1144.000000 50
  366.070500 256.000000 11
  379.082900 238.000000 10
  383.077300 17644.000000 771
  384.081000 3690.000000 161
  385.084400 624.000000 27
  395.077200 1516.000000 66
  396.080900 390.000000 17
  397.091000 336.000000 15
  407.077400 753.000000 33
  413.088400 2766.000000 121
  414.090900 718.000000 31
  425.087700 3817.000000 167
  426.090700 898.000000 39
  427.096600 257.000000 11
  437.087400 393.000000 17
  443.098500 12606.000000 551
  444.102100 3338.000000 146
  445.105000 555.000000 24
  455.097900 1159.000000 51
  456.102000 267.000000 12
  473.108900 11716.000000 512
  474.112100 3048.000000 133
  475.114000 642.000000 28
  485.108700 903.000000 39
  503.119800 6596.000000 288
  504.123000 1536.000000 67
  505.125200 423.000000 18
  515.119500 480.000000 21
  527.120300 321.000000 14
  533.130900 328.000000 14
  545.130200 2603.000000 114
  546.133800 705.000000 31
  563.140900 22869.000000 999
  564.144100 6757.000000 295
  565.146400 1509.000000 66
  566.150800 251.000000 11
//