MassBank Record: FIO00099



 Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM 432524
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 0.1% formic acid in water (A) and methanol (B)
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 //