MassBank Record: FIO00106



 Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: PUBCHEM 100018
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$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$FOCUSED_ION: BASE_PEAK 325.112500 MS$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 //