MassBank Record: MPR01183

Mass Spectrum

Chemical Structure

ACCESSION: MPR01183
RECORD_TITLE: Saikosaponin D; LC-ESI-ITFT; MS; pos; 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 POSITIVE
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$MASS_SPECTROMETRY: SPRAY_VOLTAGE +4000 V
AC$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 24.178 (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.
  111.019 268084.688 170
  111.0200 360918.063 229
  111.0205 341751.156 217
  111.021 224341.563 143
  112.0180 155626.422 99
  112.0185 144383.703 92
  118.0860 157119.094 100
  118.0863 189210.656 120
  118.0866 159630.172 101
  163.131 184823.594 117
  163.132 304866.781 194
  163.133 347022.438 221
  163.1340 278408.281 177
  163.1345 150112.375 95
  170.095 208297.359 132
  170.096 239751.484 152
  170.097 193422.172 123
  171.147 475364.813 302
  171.148 1064171.250 676
  171.1490 1545736.500 983
  171.1495 1571682.625 999
  171.150 1119073.250 711
  171.151 516273.375 328
  174.127 160778.938 102
  174.128 144921.953 92
  187.125 180747.891 115
  187.126 264660.094 168
  187.127 269089.656 171
  187.128 189840.078 121
  200.021 139857.953 89
  200.022 210499.781 134
  200.023 220645.813 140
  200.024 161987.953 103
  224.128 156996.063 100
  224.129 138511.297 88
  279.158 136159.625 87
  279.160 142164.391 90
  282.222 144850.516 92
  455.341 136148.719 87
  455.345 373648.594 238
  455.349 617489.563 392
  455.352 699839.813 445
  455.356 557098.875 354
  455.360 296508.375 188
  456.352 165561.172 105
  456.356 183246.250 116
  456.360 143036.344 91
  619.409 182195.859 116
  619.415 297797.625 189
  619.421 336236.625 214
  619.427 267955.750 170
  619.433 144006.078 92
  763.450 258799.734 164
  763.458 389538.375 248
  763.466 410116.031 261
  763.474 304567.969 194
  763.481 150154.547 95
  764.462 160440.125 102
  764.470 157231.656 100
  781.449 252954.125 161
  781.458 705426.188 448
  781.466 1177760.875 749
  781.474 1347080.875 856
  781.482 1083247.500 689
  781.491 585485.188 372
  781.499 176316.344 112
  782.457 206268.734 131
  782.465 418162.000 266
  782.474 563175.875 358
  782.482 534925.563 340
  782.490 354402.156 225
  782.498 148766.578 95
  783.475 148125.516 94
  783.483 148412.859 94
  798.480 158510.484 101
  798.489 310989.094 198
  798.497 407766.750 259
  798.506 377227.156 240
  798.515 242624.156 154
  799.496 146712.453 93
  799.504 167451.234 106
  799.513 134652.328 86
  803.446 189406.484 120
  803.455 220433.813 140
  803.464 183230.453 116
  823.459 139578.391 89
  823.468 357638.656 227
  823.477 571290.438 363
  823.486 633879.438 403
  823.495 497910.625 316
  823.503 264544.281 168
  824.477 224286.328 143
  824.486 277976.531 177
  824.495 247233.406 157
  824.504 156453.641 99
  865.477 164261.156 104
  865.486 262697.031 167
  865.496 294384.250 187
  865.505 234914.391 149
  866.497 135183.031 86
//