MassBank Record: MPR01172

Mass Spectrum

Chemical Structure

ACCESSION: MPR01172
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; pos; NIB-0220
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-0220
COMMENT: NIB-0220(+)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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.031 (min.)
AC$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.
  171.148 723686.500 30
  171.1490 1192120.125 49
  171.1495 1349138.000 55
  171.150 1076870.000 44
  437.331 732256.313 30
  437.334 2273280.000 93
  437.338 4011074.750 164
  437.341 4794348.000 196
  437.344 4036307.500 165
  437.348 2321793.250 95
  437.351 796042.500 33
  438.341 1246192.375 51
  438.344 1463120.125 60
  438.348 1209831.250 49
  455.344 1463603.875 60
  455.348 2593409.000 106
  455.351 3104555.250 127
  455.355 2613671.000 107
  455.359 1501239.875 61
  456.351 872543.250 36
  456.355 1023907.938 42
  456.359 844465.750 35
  583.392 787725.500 32
  583.397 971493.125 40
  583.402 846293.938 35
  619.407 1405241.500 57
  619.413 2466183.500 101
  619.419 2944525.250 120
  619.424 2477743.250 101
  619.430 1423494.000 58
  620.415 865317.250 35
  620.421 1060887.500 43
  620.427 922202.563 38
  745.445 824052.375 34
  745.453 814758.125 33
  763.446 950073.438 39
  763.453 1523462.875 62
  763.461 1685424.000 69
  763.469 1312884.250 54
  781.445 3410016.000 139
  781.453 10945209.000 447
  781.462 19891084.000 813
  781.470 24446048.000 999
  781.478 21200524.000 866
  781.486 12656867.000 517
  781.495 4610196.500 188
  781.965 725762.313 30
  781.974 795234.375 32
  782.445 741323.438 30
  782.453 3440984.250 141
  782.461 7565264.000 309
  782.469 10786524.000 441
  782.478 10782671.000 441
  782.486 7561996.000 309
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  798.484 1035791.688 42
  798.493 1385834.750 57
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  798.510 865660.250 35
  1171.670 1249136.875 51
  1171.685 2061539.875 84
  1171.700 2341956.500 96
  1171.715 1877386.250 77
  1171.730 1021242.125 42
  1172.170 1663159.750 68
  1172.185 2855591.750 117
  1172.200 3352550.750 137
  1172.215 2773865.000 113
  1172.230 1561760.375 64
  1172.670 1178664.500 48
  1172.685 2077425.250 85
  1172.701 2497961.000 102
  1172.716 2122494.750 87
  1172.731 1239960.750 51
  1173.186 1107483.875 45
  1173.201 1349527.375 55
  1173.216 1163574.500 48
  1561.867 882506.313 36
  1561.890 1840183.625 75
  1561.913 2528756.750 103
  1561.937 2448800.000 100
  1561.960 1662574.375 68
  1561.983 729988.563 30
  1562.870 960681.250 39
  1562.893 2037715.500 83
  1562.917 2833289.500 116
  1562.940 2773435.500 113
  1562.963 1908036.125 78
  1562.986 857531.688 35
  1563.897 975761.375 40
  1563.920 1320023.375 54
  1563.944 1266045.125 52
  1563.967 855898.125 35
//