MassBank Record: MPR01173

Mass Spectrum

Chemical Structure

ACCESSION: MPR01173
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; neg; NIB-0017
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-0017
COMMENT: NIB-0017(-)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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 -3000 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$CHROMATOGRAPHY: RETENTION_TIME 21.203 (min.)
AC$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.
  119.034 1399408.125 25
  119.0350 1753052.750 32
  119.0355 1550561.750 28
  211.080 1364135.500 25
  211.081 1660753.125 30
  211.083 1430540.625 26
  779.445 1565277.375 28
  779.453 1589865.375 29
  779.461 1271824.250 23
  815.412 2984447.250 54
  815.421 6720351.500 121
  815.430 9837702.000 177
  815.439 10084903.000 181
  815.447 7249096.000 130
  815.456 3387103.250 61
  816.416 1448693.750 26
  816.425 3186460.250 57
  816.434 4583338.000 82
  816.442 4618913.500 83
  816.451 3249995.000 58
  816.460 1465747.500 26
  817.413 1342573.000 24
  817.422 2557636.000 46
  817.430 3319419.500 60
  817.439 3086302.250 55
  817.448 2054658.000 37
  818.429 1382982.500 25
  818.438 1498916.125 27
  839.445 3026213.500 54
  839.454 14701862.000 264
  839.464 34673528.000 623
  839.473 52548244.000 944
  839.482 55593232.000 999
  839.491 41339032.000 743
  839.500 20224586.000 363
  839.509 4974648.000 89
  840.448 1342712.625 24
  840.457 6755531.500 121
  840.466 16326992.000 293
  840.475 25223464.000 453
  840.484 27147768.000 488
  840.494 20551688.000 369
  840.503 10294254.000 185
  840.512 2668068.000 48
  841.461 2400875.250 43
  841.470 5360874.000 96
  841.480 7799182.500 140
  841.489 7937344.000 143
  841.498 5650649.000 102
  841.507 2601943.250 47
  842.476 1627586.000 29
  842.486 1910591.375 34
  842.495 1663359.875 30
  1187.666 1262523.875 23
  1187.681 1458048.000 26
  1188.161 1435205.000 26
  1188.176 1943403.750 35
  1188.192 1847914.125 33
  1188.207 1219699.250 22
  1188.656 1237553.125 22
  1188.671 1879079.375 34
  1188.687 1996170.000 36
  1188.702 1491376.625 27
  1189.167 1220255.000 22
  1189.182 1462758.000 26
  1189.198 1242517.125 22
  1199.678 1990210.375 36
  1199.694 2892847.500 52
  1199.710 2923486.750 53
  1199.725 2056186.500 37
  1200.165 1378146.250 25
  1200.181 2938351.750 53
  1200.197 4102798.000 74
  1200.212 4014926.000 72
  1200.228 2736230.750 49
  1200.244 1185672.250 21
  1200.668 1292058.000 23
  1200.684 2601605.750 47
  1200.699 3504445.250 63
  1200.715 3327172.500 60
  1200.731 2197662.000 39
  1201.187 1385876.500 25
  1201.203 1808480.500 32
  1201.218 1659118.250 30
  1559.860 1257069.125 23
  1559.884 3188169.500 57
  1559.907 5097876.500 92
  1559.930 5675962.500 102
  1559.953 4472832.000 80
  1559.977 2372258.750 43
  1560.885 2944018.250 53
  1560.908 4863081.500 87
  1560.931 5567608.500 100
  1560.955 4516423.500 81
  1560.978 2485085.000 45
  1561.887 1414074.000 25
  1561.911 2377532.250 43
  1561.934 2764534.750 50
  1561.957 2279731.750 41
  1561.980 1280790.000 23
//