ACCESSION: MSBNK-Fiocruz-FIO00095
RECORD_TITLE: Ginsenoside-Rb1; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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] CB036_Ginsenoside-Rb1_pos_10eV_000002.txt

CH$NAME: Ginsenoside-Rb1
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₅₄H₉₂O₂₃
CH$EXACT_MASS: 1108.60294
CH$SMILES: O[C@@H]([C@H](O)1)[C@H](O[C@@H](O[C@@H]([C@H](O[C@H](C(C)(C)8)CC[C@@]([C@@]8([H])7)([C@]([C@@](C)(CC7)3)(C[C@H]([C@]([H])([C@]([C@@](CCC=C(C)C)(C)O[C@H](O5)[C@@H]([C@H]([C@H](O)[C@H]5CO[C@@H]([C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]6O)O)O)([H])4)[C@]3(CC4)C)O)[H])C)2)[C@H]([C@@H]([C@@H](CO)O2)O)O)[C@@H]1O)CO
CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
CH$LINK: CAS 41753-43-9
CH$LINK: CHEMSPIDER 8073937
CH$LINK: PUBCHEM 432524
CH$LINK: INCHIKEY GZYPWOGIYAIIPV-JBDTYSNRSA-N

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 10 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$FOCUSED_ION: BASE_PEAK 1109.609900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-069a-2602419404-57a408f1b68f25db56b5
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  325.112400 14786.000000 587
  326.115800 2028.000000 80
  327.117000 404.000000 16
  343.122600 3857.000000 153
  344.126500 644.000000 26
  407.366800 1899.000000 75
  408.369700 607.000000 24
  425.377100 3096.000000 123
  426.380700 1057.000000 42
  443.387500 1194.000000 47
  444.390500 402.000000 16
  451.145100 299.000000 12
  487.165300 18522.000000 735
  488.168800 3320.000000 132
  489.171100 835.000000 33
  505.175800 8060.000000 320
  506.179300 1358.000000 54
  507.181700 348.000000 14
  523.186300 521.000000 21
  587.430500 845.000000 34
  588.433400 404.000000 16
  605.440800 2099.000000 83
  606.443900 698.000000 28
  613.196300 262.000000 10
  649.218300 19791.000000 785
  650.221500 4328.000000 172
  651.223400 1329.000000 53
  667.228800 21404.000000 849
  668.232300 4960.000000 197
  669.233800 1448.000000 57
  685.239400 6752.000000 268
  686.242500 1774.000000 70
  686.468100 624.000000 25
  686.970100 538.000000 21
  687.244100 492.000000 20
  687.469900 292.000000 12
  749.482600 1787.000000 71
  750.486300 718.000000 28
  767.493700 14335.000000 569
  767.996000 1652.000000 66
  768.497300 5480.000000 217
  768.999200 377.000000 15
  769.499900 1617.000000 64
  770.502400 339.000000 13
  785.503900 6982.000000 277
  786.507700 2768.000000 110
  787.509900 804.000000 32
  848.520600 1314.000000 52
  849.022800 1063.000000 42
  849.523500 536.000000 21
  850.025900 330.000000 13
  857.524900 492.000000 20
  858.026400 460.000000 18
  911.534900 542.000000 22
  912.538800 267.000000 11
  929.546200 7440.000000 295
  930.048600 1712.000000 68
  930.549200 3659.000000 145
  931.052000 475.000000 19
  931.552000 1130.000000 45
  932.555200 259.000000 10
  938.552100 3245.000000 129
  939.054300 3176.000000 126
  939.556300 1526.000000 61
  940.057900 752.000000 30
  940.558100 358.000000 14
  947.556500 4794.000000 190
  948.559600 2050.000000 81
  949.562800 780.000000 31
  1073.589100 329.000000 13
  1091.599000 9816.000000 389
  1092.602400 4631.000000 184
  1093.605300 1821.000000 72
  1094.608800 440.000000 17
  1109.609900 25183.000000 999
  1110.112900 1082.000000 43
  1110.613100 12810.000000 508
  1111.114600 304.000000 12
  1111.615700 4263.000000 169
  1112.618800 1162.000000 46
  1113.618100 260.000000 10
  1209.874700 1085.000000 43
  1210.878500 721.000000 29
  1211.881500 314.000000 12
//