MassBank Record: MPR01167

Mass Spectrum

Chemical Structure

ACCESSION: MPR01167
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; pos; 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(+)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$CHROMATOGRAPHY: RETENTION_TIME 21.037 (min.)
AC$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.
  171.1480 912825.438 38
  171.1485 1333204.875 55
  171.149 1360875.125 56
  171.150 971952.813 40
  437.331 932441.438 38
  437.335 2496341.250 103
  437.338 4081669.750 168
  437.342 4598044.000 189
  437.345 3647252.250 150
  437.349 1941324.750 80
  438.338 829767.375 34
  438.342 1315101.750 54
  438.345 1442257.375 59
  438.349 1113366.500 46
  455.345 1641351.125 67
  455.349 2707640.000 111
  455.352 3067808.000 126
  455.356 2445797.250 100
  455.360 1311297.250 54
  456.352 814938.625 33
  456.356 895051.563 37
  456.359 690145.688 28
  583.394 817814.813 34
  583.399 956519.875 39
  583.404 791260.875 33
  619.409 1685065.125 69
  619.415 2780339.750 114
  619.421 3150363.750 129
  619.427 2513414.250 103
  619.432 1349888.125 55
  620.418 933123.250 38
  620.424 1107283.625 45
  620.429 922780.563 38
  745.449 752895.938 31
  745.457 720873.250 30
  763.449 1005270.688 41
  763.457 1529381.500 63
  763.465 1622753.125 67
  763.473 1213119.875 50
  781.449 4352677.000 179
  781.457 12279877.000 505
  781.466 20854628.000 857
  781.474 24312812.000 999
  781.482 20015262.000 822
  781.490 11199450.000 460
  781.499 3627896.500 149
  781.978 680841.063 28
  782.448 1025489.438 42
  782.457 4030402.500 166
  782.465 8270418.500 340
  782.473 11227810.000 461
  782.482 10724745.000 441
  782.490 7134625.500 293
  782.498 3002386.000 123
  783.458 834223.688 34
  783.466 1869621.750 77
  783.475 2678687.000 110
  783.483 2680528.250 110
  783.491 1876851.000 77
  783.499 847912.500 35
  798.480 734267.375 30
  798.489 1385762.250 57
  798.497 1757900.625 72
  798.506 1571976.000 65
  798.514 971130.000 40
  799.504 771339.313 32
  803.455 696323.938 29
  1171.680 1323241.750 54
  1171.695 2071053.750 85
  1171.710 2253128.250 93
  1171.725 1728021.625 71
  1171.741 887123.125 36
  1172.180 1651003.250 68
  1172.195 2703270.750 111
  1172.210 3057957.750 126
  1172.225 2437087.000 100
  1172.241 1305301.625 54
  1172.680 1289463.375 53
  1172.696 2126666.750 87
  1172.711 2420971.500 99
  1172.726 1943568.000 80
  1172.741 1053189.875 43
  1173.196 1073241.500 44
  1173.211 1257529.750 52
  1173.227 1045074.750 43
  1561.886 950681.250 39
  1561.909 1879892.625 77
  1561.933 2484298.000 102
  1561.956 2318005.000 95
  1561.979 1506169.500 62
  1562.889 1003399.938 41
  1562.912 2004903.375 82
  1562.936 2671811.250 110
  1562.959 2513815.500 103
  1562.982 1650661.750 68
  1563.006 687907.500 28
  1563.916 932030.000 38
  1563.940 1205200.250 50
  1563.963 1105457.250 45
  1563.986 708000.500 29
//