ACCESSION: MSBNK-Fiocruz-FIO00109
RECORD_TITLE: Ginsenoside-Rc; 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] CB038_Ginsenoside-Rc_pos_50eV_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 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$FOCUSED_ION: BASE_PEAK 407.368100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-056r-0012910000-a05d3b7e843197f02fea
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  163.059700 144.000000 12
  217.194800 184.000000 15
  241.071600 141.000000 11
  257.226700 127.000000 10
  259.081600 702.000000 57
  271.241800 295.000000 24
  277.091900 253.000000 21
  283.241900 158.000000 13
  285.258000 273.000000 22
  289.092500 717.000000 58
  295.102600 1962.000000 160
  296.106200 244.000000 20
  297.258100 210.000000 17
  299.273900 180.000000 15
  315.268300 174.000000 14
  325.113600 6900.000000 561
  326.117000 956.000000 78
  327.118200 268.000000 22
  343.300300 188.000000 15
  351.305300 724.000000 59
  352.308800 194.000000 16
  365.320200 208.000000 17
  369.316100 810.000000 66
  370.318800 250.000000 20
  407.368100 12282.000000 999
  408.371600 3712.000000 302
  409.376300 642.000000 52
  425.378900 11348.000000 923
  426.382000 3349.000000 272
  427.385400 617.000000 50
  443.389400 2001.000000 163
  444.392900 649.000000 53
  503.388900 145.000000 12
  515.390300 174.000000 14
  521.400500 245.000000 20
  533.400700 294.000000 24
  539.411400 386.000000 31
  551.411200 391.000000 32
  552.415400 150.000000 12
  557.421400 287.000000 23
  569.421700 542.000000 44
  570.425100 227.000000 18
  575.432500 222.000000 18
  587.432700 964.000000 78
  588.435700 332.000000 27
  605.442400 618.000000 50
  606.447000 255.000000 21
  749.485400 429.000000 35
  750.488500 172.000000 14
  767.497000 223.000000 18
//