ACCESSION: MSBNK-Fiocruz-FIO00105
RECORD_TITLE: Ginsenoside-Rc; 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] CB038_Ginsenoside-Rc_pos_10eV_000004.txt

CH$NAME: Ginsenoside-Rc
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₅₃H₉₀O₂₂
CH$EXACT_MASS: 1078.59237
CH$SMILES: C(O1)(C(O)C(C(OC(C8O)OC(CO)C(C8O)O)C1OC(C2(C)C)CCC(C73)(C2CCC3(C)C(C)(C4C(O)C7)CCC4C(CCC=C(C)C)(C)OC(C6O)OC(C(O)C6O)COC(O5)C(O)C(O)C(CO)5)C)O)CO
CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
CH$LINK: CAS 11021-14-0
CH$LINK: CHEMSPIDER 90374
CH$LINK: PUBCHEM CID:100018
CH$LINK: INCHIKEY JDCPEKQWFDWQLI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60911542

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$FOCUSED_ION: BASE_PEAK 767.493900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-016r-3002815933-f5a41cc2ea207ea2d67b
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  295.102000 3317.000000 182
  296.105500 386.000000 21
  313.112500 1611.000000 88
  325.112600 8808.000000 483
  326.116000 1009.000000 55
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  343.123000 585.000000 32
  407.366800 3268.000000 179
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  409.376500 274.000000 15
  425.377600 4716.000000 258
  426.381100 1363.000000 75
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  443.388300 1491.000000 82
  444.391700 454.000000 25
  445.155500 579.000000 32
  457.155200 11788.000000 646
  458.158200 2066.000000 113
  459.160100 549.000000 30
  475.165900 2986.000000 164
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  487.165700 5793.000000 318
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  505.176400 1819.000000 100
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  605.441800 2714.000000 149
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  619.208400 6556.000000 359
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  1080.603700 3446.000000 189
  1081.605900 1532.000000 84
  1082.609700 326.000000 18
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  1209.874000 353.000000 19
  1210.880500 268.000000 15
//