ACCESSION: MSBNK-Fiocruz-FIO00892
RECORD_TITLE: Dioscin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV.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 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 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$SPLASH: splash10-0f92-0691100010-d7f546f3a742d2525c07
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  129.054400 16865.000000 932
  145.049500 1315.000000 73
  147.065200 14824.000000 819
  157.101200 1591.000000 88
  163.060200 2243.000000 124
  171.065300 1267.000000 70
  239.091900 3630.000000 201
  253.195300 18080.000000 999
  254.199000 3280.000000 181
  255.086800 1116.000000 62
  257.101800 2709.000000 150
  271.205900 7853.000000 434
  272.208700 1576.000000 87
  273.097500 1499.000000 83
  275.112800 3043.000000 168
  283.242200 2001.000000 111
  293.123400 4557.000000 252
  309.118000 3453.000000 191
  397.310400 5320.000000 294
  398.313600 1465.000000 81
  415.320800 4570.000000 253
  416.323900 1368.000000 76
  577.373300 940.000000 52
  725.375000 1831.000000 101
  869.491900 3684.000000 204
  870.492700 1812.000000 100
//