MassBank Record: FIO00102



 Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM 432450
AC$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$FOCUSED_ION: BASE_PEAK 325.112700 MS$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 //