MassBank Record: MPR01194

Mass Spectrum

Chemical Structure

ACCESSION: MPR01194
RECORD_TITLE: Saikosaponin D; LC-ESI-ITFT; MS; neg; NIB-0122
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-0122
COMMENT: NIB-0122(-)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 24.192 (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 396893.438 90
  116.9275 867742.688 196
  116.9280 1238475.625 279
  116.9285 1238188.750 279
  116.9290 863777.250 195
  116.9295 386897.719 87
  119.0330 477852.625 108
  119.0335 1668011.500 376
  119.0340 3320894.250 749
  119.0345 4429564.000 999
  119.0350 4166227.500 940
  119.0355 2723583.000 614
  119.0360 1124325.125 254
  119.0365 243365.734 55
  120.038 248893.563 56
  141.015 527826.188 119
  141.016 765792.563 173
  141.0170 779307.125 176
  141.0175 560233.313 126
  141.018 271028.875 61
  151.0590 583671.375 132
  151.0595 1568413.000 354
  151.060 2602429.000 587
  151.0610 2979331.000 672
  151.0615 2404401.250 542
  151.062 1306948.250 295
  151.063 404955.438 91
  155.000 409063.969 92
  155.001 492116.813 111
  155.002 415910.500 94
  155.003 237336.406 54
  161.043 265681.719 60
  161.044 433718.781 98
  161.045 490235.656 111
  161.046 391008.250 88
  179.053 298696.688 67
  179.054 577301.625 130
  179.055 747421.188 169
  179.056 680032.375 153
  179.057 424516.594 96
  187.035 425849.969 96
  187.036 921104.000 208
  187.037 1304029.625 294
  187.0380 1294552.500 292
  187.0385 897387.750 202
  187.039 400040.813 90
  189.033 272179.938 61
  189.034 387068.813 87
  189.0350 385228.906 87
  189.0355 267092.625 60
  211.078 784712.625 177
  211.079 1991224.500 449
  211.080 3168743.500 715
  211.082 3499022.750 789
  211.083 2722695.250 614
  211.084 1415664.250 319
  211.085 406264.875 92
  212.085 238224.531 54
  221.064 256140.484 58
  221.066 297347.781 67
  221.067 243384.469 55
  239.074 254696.672 57
  239.075 365424.594 82
  239.077 366592.250 83
  239.078 256937.469 58
  444.966 292855.000 66
  444.970 427857.188 96
  444.973 437173.156 99
  444.977 312878.563 71
  815.422 409571.656 92
  815.431 557441.500 126
  815.440 531100.625 120
  815.448 350677.406 79
  816.435 242329.734 55
  839.455 493601.688 111
  839.465 1082716.375 244
  839.474 1550598.125 350
  839.483 1557584.250 351
  839.492 1096160.500 247
  839.501 501109.344 113
  840.467 476839.375 108
  840.476 715034.688 161
  840.485 747546.375 169
  840.495 549551.750 124
  840.504 266968.219 60
  857.437 290874.375 66
  857.447 320627.688 72
  857.456 246792.281 56
  881.465 266726.531 60
  881.475 571818.063 129
  881.484 803382.563 181
  881.494 793059.188 179
  881.504 547767.688 124
  881.514 243544.797 55
  882.484 387504.781 87
  882.494 437033.750 99
  882.504 346334.781 78
  923.487 263063.188 59
  923.498 333189.250 75
  923.508 296656.469 67
//