ACCESSION: MSBNK-Fiocruz-FIO00890
RECORD_TITLE: Dioscin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV.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 20 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$SPLASH: splash10-01b9-0133200090-c3069c244e3971fd2777
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  129.054900 1879.000000 95
  147.065600 1980.000000 100
  253.195300 1099.000000 56
  257.102900 1224.000000 62
  273.096800 1141.000000 58
  293.123500 7508.000000 380
  294.127300 1184.000000 60
  309.118400 2877.000000 145
  397.310500 7534.000000 381
  398.314100 2373.000000 120
  415.321400 6959.000000 352
  416.324300 2154.000000 109
  455.176800 1585.000000 80
  577.374600 2193.000000 111
  869.491000 19760.000000 999
  870.494900 11206.000000 567
  871.498100 3419.000000 173
//