ACCESSION: MSBNK-Fiocruz-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$LINK: PUBCHEM CID:432450
CH$LINK: INCHIKEY NODILNFGTFIURN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00911541

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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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
//