ACCESSION: MSBNK-Fiocruz-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$LINK: PUBCHEM CID:432450
CH$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 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_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$FOCUSED_ION: BASE_PEAK 407.367600
MS$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
//