ACCESSION: MSBNK-Fiocruz-FIO00097
RECORD_TITLE: Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 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 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$FOCUSED_ION: BASE_PEAK 325.112000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0009600000-5e66352ab536d4f3913d
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  289.090900 1984.000000 22
  325.112000 91192.000000 999
  326.115200 10109.000000 111
  327.116700 2165.000000 24
  343.122300 2118.000000 23
  407.366000 15066.000000 165
  408.369500 4416.000000 48
  409.375200 925.000000 10
  425.376600 19100.000000 209
  426.379900 5455.000000 60
  427.383800 1041.000000 11
  443.387200 3807.000000 42
  444.390300 1209.000000 13
  487.164600 19639.000000 215
  488.167800 3473.000000 38
  489.169200 924.000000 10
  505.175400 1329.000000 15
  569.418500 1087.000000 12
  587.429300 3612.000000 40
  588.433100 1331.000000 15
  605.439700 4214.000000 46
  606.443200 1688.000000 18
  649.217100 2319.000000 25
  749.481800 2538.000000 28
  750.485500 1224.000000 13
  767.492200 2003.000000 22
  768.495400 938.000000 10
//