MassBank Record: MPR01191
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Saikosaponin D; LC-ESI-ITFT; MS; neg; NIB-0017
Mass Spectrum
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Chemical Structure

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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
//