ACCESSION: MSBNK-Fiocruz-FIO00889
RECORD_TITLE: Dioscin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2019.01.15
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA65_Dioscin_pos_10eV.txt

CH$NAME: Dioscin
CH$COMPOUND_CLASS: Natural Product; Steroids
CH$FORMULA: C₄₅H₇₂O₁₆
CH$EXACT_MASS: 868.48204
CH$SMILES: [C@@]([H])([C@@]([H])49)(C1)[C@](CC[C@@]4([C@](C5=CC9)(CC[C@H](O[C@H](O7)[C@H](O[C@H](O8)[C@H](O)[C@H](O)[C@H]([C@@H]8C)O)[C@@H](O)[C@@H]([C@H]7CO)O[C@@H]([C@H](O)6)O[C@H]([C@H](O)[C@H]6O)C)C5)C)[H])([C@]([C@H](C)2)([H])[C@](O[C@@]2(C3)OC[C@@H](C3)C)([H])1)C
CH$IUPAC: InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
CH$LINK: KEGG C08897
CH$LINK: INCHIKEY VNONINPVFQTJOC-ZGXDEBHDSA-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 10 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 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/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++ 2.7.4

PK$SPLASH: splash10-01b9-0000100090-f81539a536db330cec97
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  293.122900 3344.000000 134
  397.310300 3391.000000 135
  398.313500 1073.000000 43
  415.320600 4101.000000 164
  416.324200 1301.000000 52
  455.175200 2479.000000 99
  577.374300 2110.000000 84
  869.490800 25010.000000 999
  870.494300 12791.000000 511
  871.496300 3733.000000 149
//