MassBank Record: FIO00105



 Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00105
RECORD_TITLE: Ginsenoside-Rc; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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$FOCUSED_ION: BASE_PEAK 767.493900 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-016r-3002815933-f5a41cc2ea207ea2d67b PK$NUM_PEAK: 107 PK$PEAK: m/z int. rel.int. 295.102000 3317.000000 182 296.105500 386.000000 21 313.112500 1611.000000 88 325.112600 8808.000000 483 326.116000 1009.000000 55 327.117400 240.000000 13 343.123000 585.000000 32 407.366800 3268.000000 179 408.370500 968.000000 53 409.376500 274.000000 15 425.377600 4716.000000 258 426.381100 1363.000000 75 427.142900 186.000000 10 427.385100 250.000000 14 443.388300 1491.000000 82 444.391700 454.000000 25 445.155500 579.000000 32 457.155200 11788.000000 646 458.158200 2066.000000 113 459.160100 549.000000 30 475.165900 2986.000000 164 476.168100 522.000000 29 487.165700 5793.000000 318 488.169300 1089.000000 60 489.170300 273.000000 15 505.176400 1819.000000 100 506.179600 375.000000 21 557.419800 325.000000 18 569.419900 208.000000 11 575.430100 773.000000 42 576.435800 269.000000 15 587.430700 1254.000000 69 588.433900 523.000000 29 605.441800 2714.000000 149 605.943600 262.000000 14 606.445100 1004.000000 55 607.207200 211.000000 12 607.448400 257.000000 14 619.208400 6556.000000 359 620.211500 1519.000000 83 621.214000 449.000000 25 623.452100 247.000000 14 625.218700 359.000000 20 637.218400 6140.000000 337 638.222100 1518.000000 83 639.224700 418.000000 23 649.218700 215.000000 12 655.229700 220.000000 12 686.469000 893.000000 49 686.970000 733.000000 40 687.471700 310.000000 17 719.471500 348.000000 19 737.483400 1495.000000 82 738.486500 670.000000 37 739.488800 187.000000 10 749.483300 2357.000000 129 750.486900 1049.000000 57 751.490300 374.000000 20 752.489200 613.000000 34 752.991600 339.000000 19 755.494100 2270.000000 124 756.497500 793.000000 43 757.499800 294.000000 16 767.493900 18226.000000 999 767.996700 1744.000000 96 768.497000 6597.000000 362 768.999600 448.000000 25 769.499800 1941.000000 106 770.503300 353.000000 19 785.505000 343.000000 19 833.515000 1457.000000 80 834.018100 1195.000000 66 834.519700 623.000000 34 835.020700 319.000000 17 848.520100 188.000000 10 881.526300 655.000000 36 882.529100 351.000000 19 899.536700 9397.000000 515 900.540200 3559.000000 195 901.542900 1386.000000 76 902.546700 275.000000 15 911.532700 250.000000 14 914.541200 343.000000 19 915.044500 259.000000 14 915.546900 246.000000 13 917.547300 625.000000 34 918.549900 368.000000 20 923.549200 856.000000 47 924.049300 762.000000 42 924.553100 433.000000 24 925.052700 209.000000 11 929.547500 2161.000000 118 930.549600 898.000000 49 931.554000 349.000000 19 947.557900 2174.000000 119 948.560600 988.000000 54 949.564200 350.000000 19 1061.590900 1955.000000 107 1062.592200 956.000000 52 1063.595700 493.000000 27 1079.600700 7775.000000 426 1080.603700 3446.000000 189 1081.605900 1532.000000 84 1082.609700 326.000000 18 1091.598200 308.000000 17 1209.874000 353.000000 19 1210.880500 268.000000 15 //