MassBank Record: FIO00108



 Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM 100018
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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 0.1% formic acid in water (A) and methanol (B)
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 //