MassBank Record: FIO00109



 Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM 100018
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$FOCUSED_ION: BASE_PEAK 407.368100 MS$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 //