ACCESSION: MSBNK-Fiocruz-FIO00108
RECORD_TITLE: Ginsenoside-Rc; 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] CB038_Ginsenoside-Rc_pos_40eV_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 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$FOCUSED_ION: BASE_PEAK 325.112400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0014910000-1003e8ce399316352bc2
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  259.080300 704.000000 35
  271.240500 208.000000 10
  277.091200 413.000000 21
  285.257100 245.000000 12
  289.091300 1089.000000 54
  295.101700 5574.000000 278
  296.104700 721.000000 36
  325.112400 20016.000000 999
  326.115600 2587.000000 129
  327.117400 595.000000 30
  351.304000 520.000000 26
  369.315300 714.000000 36
  370.317600 211.000000 11
  407.366600 15407.000000 769
  408.369900 4678.000000 233
  409.375300 1011.000000 50
  425.377300 15181.000000 758
  426.380500 4648.000000 232
  427.384400 874.000000 44
  443.387600 2762.000000 138
  444.390900 774.000000 39
  457.154400 518.000000 26
  487.164900 378.000000 19
  521.398600 248.000000 12
  533.397800 276.000000 14
  539.408100 466.000000 23
  551.409200 528.000000 26
  552.412600 225.000000 11
  557.419200 549.000000 27
  569.420000 788.000000 39
  570.422800 304.000000 15
  575.430000 574.000000 29
  576.432800 206.000000 10
  587.429500 1584.000000 79
  588.433700 670.000000 33
  605.441000 1489.000000 74
  606.444800 586.000000 29
  749.482400 973.000000 49
  750.486100 437.000000 22
  767.493700 297.000000 15
//