ACCESSION: MSBNK-Fiocruz-FIO00891
RECORD_TITLE: Dioscin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV.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 30 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$SPLASH: splash10-01ba-0493200160-f5475a43b5c153fa69d5
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  129.054500 7544.000000 467
  147.065200 6669.000000 413
  163.060700 1296.000000 80
  239.091400 2880.000000 178
  253.195600 7063.000000 437
  254.199100 1245.000000 77
  257.102400 2763.000000 171
  271.206200 4752.000000 294
  273.097600 1493.000000 92
  275.113000 2496.000000 154
  283.242300 1390.000000 86
  293.123800 8640.000000 535
  294.127600 1181.000000 73
  309.118700 3546.000000 219
  397.310700 7833.000000 485
  398.314500 2509.000000 155
  415.321500 6806.000000 421
  416.324900 2399.000000 148
  577.374700 1633.000000 101
  725.376200 2632.000000 163
  726.379700 1326.000000 82
  869.492100 16146.000000 999
  870.495100 7980.000000 494
  871.497900 2228.000000 138
//