ACCESSION: MSBNK-Fiocruz-FIO00096
RECORD_TITLE: Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 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 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$FOCUSED_ION: BASE_PEAK 325.112400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004r-0006913200-332c76ffa41840221b4f
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  289.091100 902.000000 15
  325.112400 58778.000000 999
  326.115600 6779.000000 115
  327.117300 1414.000000 24
  343.122700 5097.000000 87
  344.125900 606.000000 10
  407.366500 8727.000000 148
  408.369900 2819.000000 48
  409.377300 629.000000 11
  425.377100 14415.000000 245
  426.380800 4465.000000 76
  427.385500 832.000000 14
  443.387800 3696.000000 63
  444.391000 1159.000000 20
  451.143800 982.000000 17
  487.165200 46920.000000 797
  488.168600 7686.000000 131
  489.170200 1848.000000 31
  505.175900 6548.000000 111
  506.178600 1189.000000 20
  569.420100 725.000000 12
  587.430600 3316.000000 56
  588.433800 1258.000000 21
  605.440900 5393.000000 92
  606.444600 1816.000000 31
  649.218300 16761.000000 285
  650.221900 3659.000000 62
  651.224400 1237.000000 21
  667.228600 5256.000000 89
  668.232000 1423.000000 24
  749.483100 4052.000000 69
  750.486100 1795.000000 31
  767.493600 11066.000000 188
  768.497100 4077.000000 69
  769.500200 1451.000000 25
  785.504300 2610.000000 44
  786.507400 1069.000000 18
  911.534900 777.000000 13
  929.545700 3167.000000 54
  930.549600 1343.000000 23
  947.556400 762.000000 13
  1091.598800 1587.000000 27
  1092.601700 773.000000 13
  1109.609700 687.000000 12
//