MassBank Record: FIO00097



 Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM 432524
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$FOCUSED_ION: BASE_PEAK 325.112000 MS$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 //