MassBank Record: MPR01169

Mass Spectrum

Chemical Structure

ACCESSION: MPR01169
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; pos; NIB-0153
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-0153
COMMENT: NIB-0153(+)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$CHROMATOGRAPHY: RETENTION_TIME 21.089 (min.)
AC$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.
  171.1490 1305873.500 43
  171.1495 1305667.625 43
  437.332 1150240.625 38
  437.335 3041432.750 99
  437.339 4931057.000 161
  437.342 5515676.000 180
  437.346 4345132.500 142
  437.349 2296676.000 75
  438.339 1005943.188 33
  438.342 1575305.750 51
  438.346 1708309.375 56
  438.349 1301025.750 43
  455.345 2448050.750 80
  455.349 3962387.750 129
  455.353 4421748.500 145
  455.356 3468987.250 113
  455.360 1817158.625 59
  456.352 1198681.875 39
  456.356 1303932.125 43
  456.360 993427.375 32
  583.394 1001113.688 33
  583.399 1160739.375 38
  619.410 2243121.500 73
  619.415 3632187.750 119
  619.421 4059553.000 133
  619.427 3192070.500 104
  619.433 1677727.500 55
  620.418 1357174.750 44
  620.424 1571889.250 51
  620.430 1284069.250 42
  763.450 1854120.500 61
  763.458 2789832.750 91
  763.466 2921556.500 95
  763.474 2144170.500 70
  763.482 1029469.625 34
  764.455 994725.250 33
  764.463 1378133.125 45
  764.471 1344005.250 44
  781.450 5724591.000 187
  781.458 15810054.000 517
  781.466 26500414.000 866
  781.474 30567508.000 999
  781.483 24894450.000 814
  781.491 13741204.000 449
  781.499 4352970.500 142
  782.449 1342316.500 44
  782.457 5016877.000 164
  782.466 10089390.000 330
  782.474 13515600.000 442
  782.482 12761896.000 417
  782.490 8386057.500 274
  782.499 3473978.250 114
  783.458 1100114.500 36
  783.467 2418775.000 79
  783.475 3445338.250 113
  783.483 3441366.000 112
  783.492 2411121.000 79
  783.500 1096414.750 36
  798.489 1386453.875 45
  798.498 1737944.000 57
  798.506 1543290.375 50
  1171.681 2311561.250 76
  1171.696 3570924.750 117
  1171.711 3831549.750 125
  1171.726 2891736.250 95
  1171.741 1452142.625 47
  1172.166 1196923.750 39
  1172.181 3091266.750 101
  1172.196 4964037.000 162
  1172.211 5509014.000 180
  1172.226 4299395.000 141
  1172.241 2245195.250 73
  1172.681 2192722.750 72
  1172.696 3615061.000 118
  1172.711 4099845.250 134
  1172.727 3271436.250 107
  1172.742 1757804.125 57
  1173.182 1132025.625 37
  1173.197 1932197.875 63
  1173.212 2260059.750 74
  1173.227 1862420.875 61
  1173.243 1040884.125 34
  1561.887 1464956.375 48
  1561.910 2869460.500 94
  1561.934 3772899.750 123
  1561.957 3507483.500 115
  1561.980 2273441.500 74
  1562.423 1222762.625 40
  1562.447 1353464.750 44
  1562.470 1048969.000 34
  1562.890 1697138.000 55
  1562.913 3300130.750 108
  1562.937 4318116.000 141
  1562.960 3993510.500 131
  1562.983 2569294.500 84
  1563.007 1038648.500 34
  1563.917 1551455.750 51
  1563.941 2013553.875 66
  1563.964 1852485.500 61
  1563.987 1192311.125 39
//