ACCESSION: MSBNK-Fiocruz-FIO00106
RECORD_TITLE: Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 20 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$FOCUSED_ION: BASE_PEAK 325.112500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-056r-0014911200-68dedd0347e88741e907
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  259.080300 354.000000 12
  289.091700 448.000000 16
  295.101700 9165.000000 318
  296.105400 957.000000 33
  313.112500 1569.000000 54
  325.112500 28772.000000 999
  326.115700 3518.000000 122
  327.117300 733.000000 25
  343.122800 983.000000 34
  369.315100 583.000000 20
  407.366600 11269.000000 391
  408.370200 3348.000000 116
  409.376600 895.000000 31
  425.377400 15657.000000 544
  426.380800 4622.000000 160
  427.385500 912.000000 32
  443.387700 4063.000000 141
  444.391400 1071.000000 37
  457.154500 12552.000000 436
  458.157800 2095.000000 73
  459.159800 564.000000 20
  475.165000 1537.000000 53
  476.168800 302.000000 10
  487.165100 7786.000000 270
  488.168500 1460.000000 51
  489.170900 485.000000 17
  505.175900 920.000000 32
  539.409900 320.000000 11
  557.419500 778.000000 27
  569.419700 650.000000 23
  575.430300 1286.000000 45
  576.433600 451.000000 16
  587.430400 3376.000000 117
  588.433300 1185.000000 41
  589.435700 314.000000 11
  605.440700 3876.000000 135
  606.444700 1466.000000 51
  607.448300 353.000000 12
  619.206800 2308.000000 80
  620.210200 630.000000 22
  637.217900 897.000000 31
  649.217900 357.000000 12
  719.471500 479.000000 17
  731.472600 307.000000 11
  737.482800 906.000000 31
  738.484700 295.000000 10
  749.482700 3550.000000 123
  750.486100 1481.000000 51
  751.489000 506.000000 18
  755.493400 410.000000 14
  767.493300 6212.000000 216
  768.496900 2356.000000 82
  769.499700 776.000000 27
  881.525100 466.000000 16
  899.535300 1464.000000 51
  900.538300 596.000000 21
  929.545700 534.000000 19
  1209.874500 366.000000 13
//