ACCESSION: MSBNK-Fiocruz-FIO00102
RECORD_TITLE: Ginsenoside-Rb2; 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] CB037_Ginsenoside-Rb2_pos_30eV_000003.txt

CH$NAME: Ginsenoside-Rb2
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₅₃H₉₀O₂₂
CH$EXACT_MASS: 1078.59237
CH$SMILES: CC(C)(C1OC(O7)C(OC(C8O)OC(CO)C(C8O)O)C(C(C7CO)O)O)C(C2)C(C(C6)C(C(C(C6O)3)(CCC3C(CCC=C(C)C)(C)OC(O4)C(C(C(C4COC(O5)C(C(O)C(O)C5)O)O)O)O)C)(C)C2)(C)CC1
CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
CH$LINK: CAS 11021-13-9
CH$LINK: CHEMSPIDER 382455
CH$LINK: PUBCHEM CID:432450
CH$LINK: INCHIKEY NODILNFGTFIURN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00911541

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$FOCUSED_ION: BASE_PEAK 325.112700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-056r-0033910000-6eeb92d41bd31546aa0c
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  259.080900 1614.000000 100
  260.085100 231.000000 14
  277.091800 709.000000 44
  289.091700 570.000000 35
  295.102100 15019.000000 935
  296.105100 1674.000000 104
  297.107200 428.000000 27
  313.113100 1315.000000 82
  325.112700 16051.000000 999
  326.116500 1999.000000 124
  327.117600 488.000000 30
  343.121900 193.000000 12
  351.304100 220.000000 14
  369.315300 446.000000 28
  407.367200 8637.000000 538
  408.370700 2625.000000 163
  409.377500 492.000000 31
  421.133700 684.000000 43
  425.378000 12903.000000 803
  426.381100 3671.000000 228
  427.144400 745.000000 46
  427.385800 764.000000 48
  428.389100 164.000000 10
  439.144100 315.000000 20
  443.388300 2232.000000 139
  444.391800 654.000000 41
  451.144600 165.000000 10
  457.155200 9039.000000 563
  458.158600 1415.000000 88
  459.160600 358.000000 22
  475.166000 796.000000 50
  487.165800 2323.000000 145
  488.168900 386.000000 24
  539.410300 307.000000 19
  551.410900 235.000000 15
  557.420300 472.000000 29
  558.423600 195.000000 12
  569.421000 642.000000 40
  570.423600 282.000000 18
  575.431500 546.000000 34
  576.435700 250.000000 16
  587.431300 1978.000000 123
  588.435100 718.000000 45
  589.197900 240.000000 15
  589.438800 212.000000 13
  605.441500 1951.000000 121
  606.445700 747.000000 46
  607.448100 233.000000 15
  619.208600 1071.000000 67
  620.211200 373.000000 23
  637.217800 185.000000 12
  719.472400 406.000000 25
  720.476100 170.000000 11
  737.482800 357.000000 22
  749.484100 1266.000000 79
  750.487500 526.000000 33
  751.491700 182.000000 11
  767.494200 498.000000 31
  768.498800 230.000000 14
  881.526200 197.000000 12
//