MassBank Record: MPR01181

Saikosaponin A; LC-ESI-ITFT; MS; neg; NIB-0191
Mass Spectrum
Chemical Structure
ACCESSION: MPR01181
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; neg; NIB-0191
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-0191
COMMENT: NIB-0191(-)saikosaponinA.jdx
COMMENT: SAIKO
CH$NAME: Saikosaponin A
CH$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$LINK: CAS 20736-09-8
CH$LINK: KEGG C08975
CH$LINK: NIKKAJI J221.227G
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.031 (min.)
AC$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.
  119.034 1741375.500 31
  119.0350 1866488.125 33
  119.0355 1408704.625 25
  151.0610 1536439.750 27
  151.0615 1330827.750 23
  211.079 1607165.125 28
  211.080 2592511.500 46
  211.082 2901622.250 51
  211.083 2292367.500 40
  779.446 1658966.750 29
  779.454 1729683.250 30
  779.462 1381135.750 24
  815.413 2926798.750 51
  815.422 6415448.500 113
  815.431 9167217.000 161
  815.440 9182695.000 161
  815.448 6442379.000 113
  815.457 2936341.750 52
  816.417 1433385.625 25
  816.426 3084941.750 54
  816.435 4339517.500 76
  816.443 4282524.000 75
  816.452 2953603.750 52
  816.461 1314312.375 23
  817.423 2456283.500 43
  817.431 3144818.250 55
  817.440 2877800.250 51
  817.449 1880075.250 33
  839.446 3261232.750 57
  839.455 16085454.000 283
  839.464 37102388.000 652
  839.474 54949244.000 965
  839.483 56856792.000 999
  839.492 41330760.000 726
  839.501 19781652.000 348
  839.510 5008832.000 88
  840.449 1420069.000 25
  840.458 7345354.000 129
  840.467 17341856.000 305
  840.476 26132558.000 459
  840.485 27454402.000 482
  840.495 20270030.000 356
  840.504 9889673.000 174
  840.513 2564128.250 45
  841.462 2660951.750 47
  841.471 5792251.500 102
  841.481 8207614.500 144
  841.490 8138896.500 143
  841.499 5639553.000 99
  841.508 2531502.750 44
  842.477 1594198.500 28
  842.487 1808929.000 32
  842.496 1534185.250 27
  1187.667 1408509.125 25
  1187.682 1601585.375 28
  1188.162 1840443.500 32
  1188.177 2452007.750 43
  1188.193 2295959.250 40
  1188.208 1492847.125 26
  1188.657 1457018.375 26
  1188.673 2201287.750 39
  1188.688 2321562.000 41
  1188.704 1724879.000 30
  1189.168 1316099.375 23
  1189.184 1566755.000 28
  1189.199 1315608.750 23
  1199.680 1777363.625 31
  1199.695 2551973.500 45
  1199.711 2534509.250 45
  1199.727 1744339.750 31
  1200.182 2679703.500 47
  1200.198 3752841.250 66
  1200.214 3655362.250 64
  1200.229 2470840.750 43
  1200.685 2350942.750 41
  1200.701 3150602.250 55
  1200.717 2962715.750 52
  1200.732 1932610.000 34
  1201.188 1376080.250 24
  1201.204 1759273.375 31
  1201.220 1585209.500 28
  1559.862 1742768.625 31
  1559.885 4423924.000 78
  1559.909 6989687.000 123
  1559.932 7670194.000 135
  1559.955 5945275.500 104
  1559.978 3091237.000 54
  1560.421 1488684.875 26
  1560.444 1409612.875 25
  1560.863 1631060.000 29
  1560.887 4358946.500 77
  1560.910 7156654.500 126
  1560.933 8124009.500 143
  1560.957 6522379.500 115
  1560.980 3547682.000 62
  1561.889 2115496.250 37
  1561.912 3458495.000 61
  1561.936 3928815.250 69
  1561.959 3166389.750 56
  1561.982 1735931.000 31
//