MassBank Record: FIO00100



 Ginsenoside-Rb2; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00100
RECORD_TITLE: Ginsenoside-Rb2; 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] CB037_Ginsenoside-Rb2_pos_10eV_000003.txt

CH$NAME: Ginsenoside-Rb2 CH$COMPOUND_CLASS: Natural Product; Terpenoid CH$FORMULA: C53H90O22 CH$EXACT_MASS: 1078.59237 CH$SMILES: CC(C)(C1OC(O7)C(OC(C8O)OC(CO)C(C8O)O)C(C(C7CO)O)O)C(C2)C(C(C6)C(C(C(C6O)3)(CCC3C(CCC=C(C)C)(C)OC(O4)C(C(C(C4COC(O5)C(C(O)C(O)C5)O)O)O)O)C)(C)C2)(C)CC1 CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3 CH$LINK: CAS 11021-13-9 CH$LINK: CHEMSPIDER 382455 CH$LINK: PUBCHEM 432450
AC$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$FOCUSED_ION: BASE_PEAK 619.208200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0699-4011709522-69d2baf55af443a5f153 PK$NUM_PEAK: 129 PK$PEAK: m/z int. rel.int. 259.081200 185.000000 14 295.101900 3692.000000 284 296.105400 448.000000 34 313.112700 2142.000000 165 314.115200 234.000000 18 325.112700 2994.000000 230 326.116500 435.000000 33 343.122800 138.000000 11 407.366700 1609.000000 124 408.370000 511.000000 39 409.379600 180.000000 14 421.133600 227.000000 17 425.377800 3436.000000 264 426.381300 1099.000000 85 427.144600 1010.000000 78 427.384400 238.000000 18 428.148800 169.000000 13 439.144400 205.000000 16 443.388500 1062.000000 82 444.390700 363.000000 28 445.154800 768.000000 59 446.157200 173.000000 13 457.155000 11775.000000 906 458.158600 2097.000000 161 459.159000 466.000000 36 475.165600 5150.000000 396 476.169000 832.000000 64 477.171800 281.000000 22 487.165400 2130.000000 164 488.168600 538.000000 41 505.176500 311.000000 24 575.431200 336.000000 26 576.434300 150.000000 12 583.186200 272.000000 21 587.430700 824.000000 63 588.433500 346.000000 27 589.197700 1236.000000 95 590.201800 293.000000 23 601.195500 149.000000 11 605.442000 1397.000000 107 605.943000 165.000000 13 606.445100 398.000000 31 607.207000 2251.000000 173 607.447400 139.000000 11 608.211000 486.000000 37 609.213800 206.000000 16 619.208200 12984.000000 999 620.211800 2796.000000 215 621.214600 885.000000 68 622.215400 163.000000 13 625.218700 1520.000000 117 626.221200 299.000000 23 637.218800 12679.000000 976 638.222000 2764.000000 213 639.224200 818.000000 63 640.226600 159.000000 12 649.218000 484.000000 37 650.224200 138.000000 11 655.229300 191.000000 15 671.464700 163.000000 13 686.468500 817.000000 63 686.971000 522.000000 40 687.471700 239.000000 18 687.974000 131.000000 10 719.474700 406.000000 31 720.475100 228.000000 18 737.484000 1605.000000 123 738.487900 749.000000 58 739.490800 182.000000 14 749.482900 1024.000000 79 750.488100 488.000000 38 751.492600 161.000000 12 752.489400 693.000000 53 752.990400 463.000000 36 753.494100 250.000000 19 753.994500 165.000000 13 755.494100 5507.000000 424 756.497100 2093.000000 161 757.499700 690.000000 53 758.499600 170.000000 13 767.494300 6537.000000 503 767.996000 1154.000000 89 768.497900 2779.000000 214 768.998800 299.000000 23 769.499300 779.000000 60 833.515900 1243.000000 96 834.017800 1218.000000 94 834.519400 579.000000 45 835.021600 288.000000 22 842.521400 267.000000 21 843.023900 280.000000 22 843.524700 136.000000 10 881.525600 646.000000 50 882.527800 374.000000 29 883.532600 131.000000 10 899.536100 4598.000000 354 900.540100 2076.000000 160 901.543100 714.000000 55 902.546300 199.000000 15 914.542200 1122.000000 86 915.044300 1086.000000 84 915.546700 637.000000 49 916.048400 300.000000 23 917.546800 2289.000000 176 918.550000 858.000000 66 919.552300 357.000000 27 923.547600 1296.000000 100 924.050000 1091.000000 84 924.549900 515.000000 40 925.050800 262.000000 20 929.547000 581.000000 45 930.548500 296.000000 23 947.556900 184.000000 14 1043.578100 253.000000 19 1047.822300 157.000000 12 1061.589500 3993.000000 307 1062.594000 1799.000000 138 1063.596400 758.000000 58 1064.598300 297.000000 23 1079.600500 7650.000000 589 1080.604100 3395.000000 261 1081.606000 1294.000000 100 1082.608200 490.000000 38 1091.600700 666.000000 51 1092.603400 422.000000 32 1093.608300 156.000000 12 1209.877400 744.000000 57 1210.880700 533.000000 41 1211.881000 201.000000 15 //