MassBank Record: MPR01168

Mass Spectrum

Chemical Structure

ACCESSION: MPR01168
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; pos; NIB-0123
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-0123
COMMENT: NIB-0123(+)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$CHROMATOGRAPHY: RETENTION_TIME 21.051 (min.)
AC$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 885315.438 36
  171.1490 1237579.875 51
  171.1495 1211731.125 50
  171.150 826297.000 34
  437.332 997460.000 41
  437.335 2549983.250 105
  437.339 4033135.000 165
  437.342 4412280.500 181
  437.346 3397832.750 139
  437.349 1749088.750 72
  438.339 768464.750 32
  438.342 1194709.750 49
  438.346 1279626.125 52
  438.349 958882.188 39
  455.342 861299.125 35
  455.345 2244345.250 92
  455.349 3574736.750 147
  455.353 3924379.750 161
  455.356 3027820.250 124
  455.360 1559808.250 64
  456.352 1112562.375 46
  456.356 1184933.125 49
  456.360 885508.375 36
  583.394 809806.563 33
  583.399 928170.125 38
  619.404 767813.375 31
  619.410 1923620.375 79
  619.415 3046661.750 125
  619.421 3355452.250 138
  619.427 2608312.000 107
  619.433 1360233.875 56
  620.418 1119192.875 46
  620.424 1294031.750 53
  620.430 1053770.750 43
  763.450 1593807.375 65
  763.458 2384725.500 98
  763.466 2481349.000 102
  763.474 1806986.000 74
  763.482 858372.438 35
  764.463 1057521.625 43
  764.471 1037802.000 43
  781.450 4670891.000 192
  781.458 12811043.000 526
  781.466 21292912.000 873
  781.474 24354226.000 999
  781.483 19665542.000 807
  781.491 10761495.000 441
  781.499 3389607.250 139
  781.970 886089.188 36
  781.978 904281.938 37
  782.449 1118693.250 46
  782.457 4169886.500 171
  782.466 8302537.000 341
  782.474 11006080.000 451
  782.482 10279108.000 422
  782.490 6672275.000 274
  782.499 2723318.000 112
  783.459 898014.313 37
  783.467 1936503.625 79
  783.475 2715726.500 111
  783.483 2672204.750 110
  783.492 1841063.625 76
  783.500 817848.250 34
  798.489 1175238.375 48
  798.498 1454542.500 60
  798.506 1277356.000 52
  798.515 778997.063 32
  1171.681 1417283.375 58
  1171.696 2163763.750 89
  1171.711 2299776.500 94
  1171.726 1720649.125 71
  1171.741 858524.188 35
  1172.166 809848.688 33
  1172.181 2064117.875 85
  1172.196 3264000.250 134
  1172.211 3566874.250 146
  1172.226 2738829.500 112
  1172.241 1403982.625 58
  1172.681 1417879.250 58
  1172.696 2318214.000 95
  1172.712 2612091.000 107
  1172.727 2073916.000 85
  1172.742 1110653.500 46
  1173.182 785404.938 32
  1173.197 1309915.000 54
  1173.212 1503711.375 62
  1173.227 1218601.750 50
  1561.887 1022369.625 42
  1561.910 1977868.625 81
  1561.934 2567004.500 105
  1561.957 2354966.500 97
  1561.980 1504203.625 62
  1562.890 1144691.000 47
  1562.913 2220846.250 91
  1562.937 2885279.500 118
  1562.960 2647527.000 109
  1562.983 1691460.625 69
  1563.917 1043454.563 43
  1563.941 1325369.375 54
  1563.964 1196264.250 49
//