MassBank Record: MPR01191

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
//