MassBank Record: FIO00103



 Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00103
RECORD_TITLE: Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 295.101400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-056r-0043910000-84ab14ddff3b649f8ab6 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 217.193500 150.000000 13 223.059500 143.000000 13 241.069000 197.000000 18 259.080400 1922.000000 172 260.083800 224.000000 20 265.090800 160.000000 14 271.240500 176.000000 16 277.091000 718.000000 64 278.093700 115.000000 10 285.255800 190.000000 17 289.090700 682.000000 61 295.101400 11195.000000 999 296.104800 1365.000000 122 297.106100 268.000000 24 313.111800 373.000000 33 325.111800 11077.000000 988 326.115400 1518.000000 135 327.116800 337.000000 30 343.298500 113.000000 10 351.303700 362.000000 32 369.313400 584.000000 52 370.316700 138.000000 12 407.366000 9057.000000 808 408.369400 2732.000000 244 409.374900 528.000000 47 410.380800 135.000000 12 421.132300 259.000000 23 425.376700 10731.000000 958 426.379800 3406.000000 304 427.143300 270.000000 24 427.383200 705.000000 63 443.386900 2106.000000 188 444.390300 582.000000 52 445.392500 115.000000 10 449.378000 135.000000 12 457.154000 1734.000000 155 458.156900 308.000000 27 487.164900 419.000000 37 515.387600 117.000000 10 521.398700 171.000000 15 533.396400 223.000000 20 539.408600 274.000000 24 551.408700 320.000000 29 557.419300 382.000000 34 569.418600 672.000000 60 570.421900 255.000000 23 575.428700 317.000000 28 576.434700 130.000000 12 587.429400 1441.000000 129 588.432600 467.000000 42 589.437200 162.000000 14 605.439600 1474.000000 132 606.444600 555.000000 50 607.449400 141.000000 13 719.471500 177.000000 16 737.480000 127.000000 11 749.480900 583.000000 52 750.484700 221.000000 20 767.491000 160.000000 14 //