MassBank Record: MPR01185

Mass Spectrum

Chemical Structure

ACCESSION: MPR01185
RECORD_TITLE: Saikosaponin D; LC-ESI-ITFT; MS; pos; NIB-0080
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-0080
COMMENT: NIB-0080(+)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 24.130 (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.
  111.0190 147348.734 93
  111.0195 278101.844 176
  111.0200 354187.156 224
  111.0205 317808.125 201
  111.021 195704.578 124
  118.0860 159831.828 101
  118.0863 188059.797 119
  118.0866 154507.266 98
  135.064 148274.859 94
  135.0650 206819.063 131
  135.0655 201140.906 127
  153.0750 213623.188 135
  153.0755 282754.063 179
  153.076 261874.953 165
  153.077 166875.781 105
  163.131 183679.313 116
  163.132 305555.000 193
  163.133 349418.188 221
  163.1340 281231.938 178
  163.1345 151992.813 96
  170.095 231527.625 146
  170.096 270969.469 171
  170.097 222523.234 141
  171.147 457367.250 289
  171.148 1042461.813 659
  171.1490 1534976.875 970
  171.1495 1581034.500 999
  171.150 1142351.000 722
  171.151 538700.125 340
  187.125 198488.813 125
  187.126 296965.719 188
  187.127 308280.750 195
  187.128 223294.125 141
  200.022 199313.703 126
  200.023 214068.406 135
  200.024 160619.109 101
  224.127 155016.844 98
  224.128 193949.969 123
  224.129 170588.719 108
  282.220 153416.234 97
  282.222 176430.125 111
  316.284 147228.031 93
  455.341 146946.828 93
  455.345 389043.438 246
  455.349 628456.875 397
  455.352 698859.125 442
  455.356 545726.875 345
  455.360 283992.313 179
  456.352 175211.359 111
  456.356 190862.578 121
  456.360 147158.188 93
  619.409 147790.594 93
  619.415 236181.875 149
  619.421 261806.156 165
  619.427 205569.500 130
  763.450 172802.484 109
  763.458 252022.266 159
  763.466 259161.641 164
  763.474 188605.063 119
  781.450 191498.281 121
  781.458 508538.094 321
  781.466 830202.188 525
  781.474 935735.063 591
  781.483 744250.625 470
  781.491 399593.313 252
  782.457 158065.031 100
  782.465 309276.219 195
  782.474 409003.219 258
  782.482 384100.375 243
  782.490 252856.953 160
  798.489 208433.156 132
  798.497 267541.250 169
  798.506 242692.484 153
  798.515 152491.594 96
  823.459 310591.125 196
  823.468 790888.625 500
  823.477 1249362.750 789
  823.486 1365271.000 863
  823.495 1048823.750 663
  823.503 536260.063 339
  823.512 147329.969 93
  824.468 281402.469 178
  824.477 500986.531 317
  824.486 608958.063 385
  824.495 526365.438 333
  824.504 317720.219 201
  825.489 157578.828 100
  840.507 165365.609 104
  840.516 151532.141 96
  865.467 185422.891 117
  865.477 473960.219 299
  865.486 754199.813 477
  865.496 832023.875 526
  865.505 647454.563 409
  865.515 337803.969 213
  866.478 186287.078 118
  866.487 325647.938 206
  866.497 391389.969 247
  866.507 334425.031 211
  866.516 197578.953 125
//