MassBank Record: FIO00104



 Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00104
RECORD_TITLE: Ginsenoside-Rb2; 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] CB037_Ginsenoside-Rb2_pos_50eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 407.367600 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-056r-0032910000-27534c56fde7e7bdf340 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 217.195000 167.000000 20 223.060100 144.000000 17 241.070600 280.000000 33 259.081200 1401.000000 164 260.084500 241.000000 28 265.090800 110.000000 13 271.241600 199.000000 23 277.091800 500.000000 58 283.242600 119.000000 14 285.258000 265.000000 31 289.091900 439.000000 51 295.102500 4749.000000 555 296.105700 578.000000 68 297.257400 168.000000 20 311.273100 115.000000 13 315.268400 147.000000 17 325.113100 5026.000000 587 326.116900 752.000000 88 327.117000 134.000000 16 343.298800 118.000000 14 351.304900 446.000000 52 352.308100 159.000000 19 365.319600 119.000000 14 369.315500 578.000000 68 370.318500 181.000000 21 407.367600 8551.000000 999 408.370800 2627.000000 307 409.376300 585.000000 68 410.381700 101.000000 12 425.378200 8490.000000 992 426.381800 2686.000000 314 427.386100 474.000000 55 439.324500 110.000000 13 443.388300 1496.000000 175 444.392700 482.000000 56 445.395700 102.000000 12 457.156100 115.000000 13 503.389300 104.000000 12 515.389400 162.000000 19 521.399400 167.000000 20 533.400400 239.000000 28 534.403700 152.000000 18 539.410700 282.000000 33 540.413900 103.000000 12 551.411200 432.000000 50 552.414400 154.000000 18 557.421400 158.000000 18 569.421600 589.000000 69 570.424400 174.000000 20 575.432500 157.000000 18 587.431400 667.000000 78 588.435200 269.000000 31 605.442300 673.000000 79 606.444900 283.000000 33 749.485400 267.000000 31 767.495500 118.000000 14 //