MassBank Record: MPR01191



 Saikosaponin D; LC-ESI-ITFT; MS; neg; NIB-0017 
Mass Spectrum
Chemical Structure


ACCESSION: MPR01191
RECORD_TITLE: Saikosaponin D; LC-ESI-ITFT; MS; neg; NIB-0017
DATE: 2015.10.30 (Created 2013.05.21)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0017
COMMENT: NIB-0017(-)saikosaponinD.jdx
COMMENT: SAIKO

CH$NAME: Saikosaponin D CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C42H68O13 CH$EXACT_MASS: 780.46599 CH$SMILES: C(C(C)45)CC(C1(C([H])4C=CC(C([H])68)(O7)C5(C)CC(O)C(CCC(C8)(C)C)6C7)C)(C(CO)(C)C(OC(O3)C(O)C(C(O)C3C)OC(C2O)OC(C(O)C2O)CO)CC1)[H] CH$IUPAC: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 CH$LINK: CAS 20874-52-6 CH$LINK: NIKKAJI J221.226I
AC$INSTRUMENT: LTQ Orbitrap XL, ThermoFisher Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V AC$MASS_SPECTROMETRY: COLLISION_GAS He AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 300 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000 AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE -3000 V AC$CHROMATOGRAPHY: COLUMN_NAME Thermo Fisher Scientific Hypersil GOLD C18 (2.1 x 100 mm x 1.9um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 0 to 70 % (30 min) to 100 % (35 min) to 100 % (38 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min AC$CHROMATOGRAPHY: RETENTION_TIME 24.284 (min.) AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 116.9270 338572.938 68 116.9275 738131.375 148 116.9280 1087441.250 219 116.9285 1131849.875 228 116.9290 825464.813 166 116.9295 384189.906 77 119.0330 557806.688 112 119.0335 1787383.000 359 119.0340 3607850.000 725 119.0345 4968880.500 999 119.0350 4844108.000 974 119.0355 3277671.750 659 119.036 1358515.000 273 141.015 454831.906 91 141.0160 673949.313 135 141.0165 701746.938 141 141.017 510825.406 103 151.058 334821.625 67 151.059 897602.625 180 151.0600 1535420.500 309 151.0605 1822614.375 366 151.061 1527336.500 307 151.062 858075.500 173 155.000 422247.438 85 155.001 521500.656 105 155.002 453748.875 91 161.043 383872.125 77 161.044 641699.875 129 161.0450 746571.813 150 161.0455 612054.688 123 161.046 333747.406 67 179.053 393296.406 79 179.054 765528.938 154 179.055 1017684.813 205 179.056 956739.313 192 179.057 620341.250 125 187.035 507251.906 102 187.036 733504.875 147 187.037 746954.438 150 187.038 530952.438 107 211.078 339022.281 68 211.079 848945.438 171 211.080 1378483.125 277 211.081 1562236.125 314 211.083 1247748.125 251 211.084 659176.875 133 215.031 400538.938 81 215.032 374840.094 75 221.064 375538.219 76 221.065 457442.781 92 221.067 393693.281 79 239.074 361752.469 73 239.075 536998.188 108 239.077 555890.063 112 239.078 400272.719 80 444.967 358811.813 72 444.970 530411.688 107 444.974 549821.125 111 444.977 399339.063 80 815.418 395721.563 80 815.427 820248.188 165 815.436 1129954.375 227 815.444 1095287.125 220 815.453 738829.375 149 815.462 312811.000 63 816.431 384851.781 77 816.439 515169.281 104 816.448 487562.344 98 816.457 319746.813 64 817.427 331757.563 67 817.436 391828.781 79 817.445 333091.031 67 839.461 963061.313 194 839.470 2132292.000 429 839.479 3095863.500 622 839.488 3152105.750 634 839.497 2245533.500 451 839.506 1030176.313 207 840.463 415818.875 84 840.472 964053.688 194 840.481 1448577.375 291 840.491 1520894.000 306 840.500 1118674.125 225 840.509 533477.813 107 841.477 347163.781 70 841.486 480439.250 97 841.495 474841.625 95 841.504 329460.219 66 857.452 336920.219 68 881.471 303366.750 61 881.480 643863.250 129 881.490 907032.250 182 881.500 899236.125 181 881.510 622063.000 125 882.490 452834.969 91 882.500 516796.250 104 882.510 416613.500 84 923.494 339623.313 68 923.505 431432.469 87 923.515 387439.219 78 //