ACCESSION: MSBNK-Fiocruz-FIO00098
RECORD_TITLE: Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 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 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$FOCUSED_ION: BASE_PEAK 325.112500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0009600000-8224dffadee346786c51
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  289.091100 2390.000000 41
  325.112500 58764.000000 999
  326.115800 6701.000000 114
  327.117000 1683.000000 29
  369.314000 744.000000 13
  407.366400 15439.000000 262
  408.370100 4517.000000 77
  409.375500 886.000000 15
  425.377200 17618.000000 300
  426.380400 5224.000000 89
  427.384600 909.000000 15
  443.387800 2984.000000 51
  444.391300 994.000000 17
  487.165200 3257.000000 55
  488.168600 635.000000 11
  569.420000 1245.000000 21
  587.431000 2400.000000 41
  588.434500 797.000000 14
  605.441100 2874.000000 49
  606.444700 951.000000 16
  749.483100 1237.000000 21
//