MassBank Record: MPR01179

Saikosaponin A; LC-ESI-ITFT; MS; neg; NIB-0153
Mass Spectrum
Chemical Structure
ACCESSION: MPR01179
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; neg; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.159 (min.)
AC$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.
  151.060 1438235.750 24
  151.0610 1692247.625 28
  151.0615 1407627.125 23
  211.079 1856862.125 31
  211.081 2942002.500 49
  211.082 3214502.000 53
  211.083 2479874.250 41
  779.446 1675756.000 28
  779.454 1614067.125 27
  815.414 2956053.500 49
  815.422 6437423.000 107
  815.431 9042188.000 150
  815.440 8892775.000 148
  815.449 6129180.500 102
  815.457 2759903.250 46
  816.417 1454073.875 24
  816.426 3113801.250 52
  816.435 4316367.500 72
  816.444 4191972.500 70
  816.453 2848867.250 47
  817.423 2428034.500 40
  817.432 3024347.500 50
  817.441 2703087.750 45
  817.449 1739996.125 29
  839.446 3101411.000 52
  839.456 17461538.000 291
  839.465 40181032.000 669
  839.474 58790604.000 978
  839.483 60026168.000 999
  839.492 43082852.000 717
  839.502 20464572.000 341
  839.511 5309980.500 88
  839.980 1705519.625 28
  839.989 1490736.750 25
  840.458 8140535.500 135
  840.467 19168834.000 319
  840.477 28498718.000 474
  840.486 29502936.000 491
  840.495 21478188.000 357
  840.504 10390535.000 173
  840.513 2792430.250 46
  841.462 2731853.000 45
  841.472 5909015.000 98
  841.481 8268444.000 138
  841.490 8095031.000 135
  841.499 5546942.500 92
  841.509 2482390.000 41
  842.478 1534696.125 26
  842.487 1723525.375 29
  842.496 1452573.250 24
  1188.178 1674494.875 28
  1188.193 1561875.500 26
  1199.680 3047412.750 51
  1199.696 4265055.500 71
  1199.712 4174333.000 69
  1199.727 2854171.000 48
  1200.167 2329290.250 39
  1200.183 4865906.500 81
  1200.198 6636933.000 110
  1200.214 6348018.500 106
  1200.230 4234410.000 70
  1200.246 1815898.375 30
  1200.670 1766357.875 29
  1200.686 3610813.500 60
  1200.701 4837202.500 81
  1200.717 4543569.500 76
  1200.733 2966852.000 49
  1201.189 2120357.500 35
  1201.205 2690582.750 45
  1201.220 2410955.250 40
  1201.236 1502045.500 25
  1229.699 1789590.000 30
  1229.715 2038539.375 34
  1229.731 1627385.250 27
  1230.188 1461741.500 24
  1230.204 2255025.000 38
  1230.220 2393344.500 40
  1230.237 1775731.750 30
  1230.693 1582961.375 26
  1230.710 2202455.000 37
  1230.726 2130380.500 35
  1230.742 1428648.750 24
  1559.886 3535330.250 59
  1559.909 5567848.000 93
  1559.932 6080221.500 101
  1559.956 4692529.000 78
  1559.979 2440796.750 41
  1560.887 3252128.000 54
  1560.911 5294388.500 88
  1560.934 5942223.500 99
  1560.957 4718724.500 79
  1560.980 2549148.500 42
  1561.890 1750298.250 29
  1561.913 2851017.500 47
  1561.936 3211016.000 53
  1561.960 2565312.500 43
  1590.423 1525889.000 25
  1590.447 1638865.750 27
  1590.926 1616891.750 27
  1590.950 1674721.375 28
//