MassBank Record: MPR01165

Mass Spectrum

Chemical Structure

ACCESSION: MPR01165
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; pos; NIB-0080
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-0080
COMMENT: NIB-0080(+)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$CHROMATOGRAPHY: RETENTION_TIME 21.019 (min.)
AC$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 934639.000 33
  171.149 1332858.625 47
  171.150 1332569.750 47
  171.151 925843.938 33
  437.332 1225043.750 43
  437.335 3081217.250 109
  437.338 4865490.000 172
  437.342 5328268.000 188
  437.345 4102426.500 145
  437.349 2094729.500 74
  438.338 952314.625 34
  438.342 1480248.875 52
  438.345 1593391.125 56
  438.349 1201331.375 42
  455.345 1834273.000 65
  455.349 2943604.500 104
  455.352 3257963.000 115
  455.356 2530246.000 89
  455.360 1302686.250 46
  456.352 846088.500 30
  456.356 919213.750 32
  583.393 985911.313 35
  583.398 1132407.875 40
  583.404 917127.250 32
  619.408 1903412.375 67
  619.414 3016216.500 107
  619.420 3316774.500 117
  619.426 2566856.000 91
  619.432 1319594.500 47
  620.417 1140111.375 40
  620.423 1317695.500 47
  620.428 1073273.750 38
  745.447 914647.938 32
  745.455 875464.375 31
  763.447 958291.938 34
  763.455 1428987.875 50
  763.463 1488249.250 53
  763.471 1090507.125 39
  781.447 5542627.500 196
  781.455 14921121.000 527
  781.463 24733212.000 873
  781.472 28290600.000 999
  781.480 22827506.000 806
  781.488 12412596.000 438
  781.496 3764831.750 133
  781.967 879236.188 31
  781.975 903539.875 32
  782.446 1399142.000 49
  782.454 4981178.000 176
  782.463 9838189.000 347
  782.471 13018698.000 460
  782.479 12147301.000 429
  782.487 7856847.000 277
  782.496 3150651.750 111
  783.456 1000148.000 35
  783.464 2160809.750 76
  783.472 3045376.000 108
  783.481 3011028.000 106
  783.489 2077883.875 73
  783.497 910169.563 32
  798.486 1307868.375 46
  798.495 1627096.125 57
  798.503 1431839.750 51
  798.512 866732.375 31
  1171.672 1669866.625 59
  1171.687 2567262.250 91
  1171.703 2747560.000 97
  1171.718 2066867.500 73
  1171.733 1028243.000 36
  1172.157 926057.563 33
  1172.172 2332406.750 82
  1172.188 3700928.500 131
  1172.203 4070919.500 144
  1172.218 3148148.500 111
  1172.233 1621087.125 57
  1172.673 1725250.875 61
  1172.688 2809755.750 99
  1172.703 3158387.250 112
  1172.718 2497451.750 88
  1172.733 1323053.625 47
  1173.173 815607.438 29
  1173.188 1364361.875 48
  1173.204 1574113.625 56
  1173.219 1282860.000 45
  1561.870 1152222.750 41
  1561.893 2242262.750 79
  1561.917 2930466.250 103
  1561.940 2703929.750 95
  1561.963 1729469.625 61
  1562.430 826939.313 29
  1562.873 1360660.750 48
  1562.896 2642337.750 93
  1562.920 3455652.750 122
  1562.943 3194917.500 113
  1562.966 2053674.250 73
  1562.990 825121.000 29
  1563.900 1134171.375 40
  1563.924 1456992.375 51
  1563.947 1329044.875 47
  1563.970 844524.438 30
//