ACCESSION: MSBNK-Fiocruz-FIO00107
RECORD_TITLE: Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 325.112700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0016910000-36315c41692372bf29bf
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  259.080100 765.000000 22
  277.091300 506.000000 15
  289.091200 760.000000 22
  295.101900 9672.000000 278
  296.105600 1084.000000 31
  313.112800 652.000000 19
  325.112700 34809.000000 999
  326.115800 3847.000000 110
  327.117500 923.000000 26
  343.122900 427.000000 12
  351.303600 447.000000 13
  369.314800 660.000000 19
  407.366800 16440.000000 472
  408.370300 4724.000000 136
  409.376500 1040.000000 30
  425.377500 18494.000000 531
  426.380800 5138.000000 147
  427.384400 1015.000000 29
  443.388000 3188.000000 91
  444.390900 951.000000 27
  457.155200 3392.000000 97
  458.158600 593.000000 17
  487.165400 2465.000000 71
  488.169300 601.000000 17
  539.409400 549.000000 16
  557.421000 770.000000 22
  569.420500 942.000000 27
  575.430100 986.000000 28
  587.430400 2584.000000 74
  588.434900 1064.000000 31
  605.441500 2994.000000 86
  606.444400 875.000000 25
  737.483600 359.000000 10
  749.483200 2202.000000 63
  750.486700 875.000000 25
  767.493400 998.000000 29
  768.498100 500.000000 14
//