ACCESSION: MSBNK-Fiocruz-FIO00099
RECORD_TITLE: Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.19)
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] CB036_Ginsenoside-Rb1_pos_50eV_000002.txt

CH$NAME: Ginsenoside-Rb1
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₅₄H₉₂O₂₃
CH$EXACT_MASS: 1108.60294
CH$SMILES: O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@]([C@@]8([H])7)([C@]([C@@](C)(CC7)3)(C[C@H]([C@]([H])([C@]([C@@](CCC=C(C)C)(C)O[C@H](O5)[C@@H]([C@H]([C@H](O)[C@H]5CO[C@@H]([C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]6O)O)O)([H])4)[C@]3(CC4)C)O)[H])C)2)[C@H]([C@@H]([C@@H](CO)O2)O)O)[C@@H]1O)CO
CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
CH$LINK: CAS 41753-43-9
CH$LINK: CHEMSPIDER 8073937
CH$LINK: PUBCHEM 432524
CH$LINK: INCHIKEY GZYPWOGIYAIIPV-JBDTYSNRSA-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 50 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$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 325.112900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0006900000-47cbd10a87b546ad49c6
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  271.242400 324.000000 13
  285.257900 349.000000 14
  289.091900 1831.000000 76
  290.094700 259.000000 11
  307.102400 260.000000 11
  325.112900 24155.000000 999
  326.116200 2939.000000 122
  327.117700 856.000000 35
  351.304200 583.000000 24
  352.307200 244.000000 10
  369.315100 894.000000 37
  407.367300 13676.000000 566
  408.370500 3762.000000 156
  409.376400 687.000000 28
  425.377800 13955.000000 577
  426.381300 4310.000000 178
  427.385000 836.000000 35
  443.388400 2547.000000 105
  444.392100 765.000000 32
  487.165900 302.000000 12
  515.388300 251.000000 10
  533.399800 379.000000 16
  551.409900 559.000000 23
  569.420200 870.000000 36
  570.423700 335.000000 14
  587.430900 1369.000000 57
  588.433700 607.000000 25
  605.442000 1256.000000 52
  606.444700 404.000000 17
  749.484700 464.000000 19
//