MassBank Record: MPR01174

Mass Spectrum

Chemical Structure

ACCESSION: MPR01174
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; neg; NIB-0018
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-0018
COMMENT: NIB-0018(-)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$CHROMATOGRAPHY: RETENTION_TIME 21.102 (min.)
AC$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 1914296.000 33
  119.035 1954385.500 34
  151.060 2032005.750 35
  151.0610 2331819.500 40
  151.0615 1885015.375 33
  211.079 2489515.500 43
  211.081 3868023.500 67
  211.082 4181381.500 72
  211.083 3185046.250 55
  211.084 1616079.375 28
  779.446 1752690.750 30
  779.454 1735727.625 30
  815.413 3631766.750 63
  815.422 7693773.500 133
  815.431 10687727.000 184
  815.440 10422079.000 180
  815.449 7099167.500 122
  815.457 3103735.500 54
  816.417 1682530.625 29
  816.426 3453522.750 60
  816.435 4702757.500 81
  816.444 4507702.000 78
  816.453 3011097.500 52
  817.414 1520841.875 26
  817.423 2732515.000 47
  817.432 3378775.500 58
  817.441 3000909.250 52
  817.449 1904830.375 33
  839.446 3980158.500 69
  839.456 17984278.000 310
  839.465 39885064.000 688
  839.474 57426448.000 991
  839.483 57907936.000 999
  839.492 40931372.000 706
  839.502 18838346.000 325
  839.511 4286808.500 74
  839.961 1597135.125 28
  839.970 2861319.500 49
  839.980 3481508.000 60
  839.989 3025106.500 52
  839.998 1828693.625 32
  840.449 1742322.125 30
  840.458 8245971.500 142
  840.467 18780714.000 324
  840.477 27599036.000 476
  840.486 28353210.000 489
  840.495 20446684.000 353
  840.504 9664386.000 167
  840.513 2295802.250 40
  841.462 2915771.750 50
  841.472 6130013.000 106
  841.481 8479453.000 146
  841.490 8229677.500 142
  841.499 5571097.500 96
  841.509 2413113.250 42
  842.478 1560995.625 27
  842.487 1737502.125 30
  1199.680 2583689.250 45
  1199.696 3528308.000 61
  1199.712 3375544.000 58
  1199.727 2244185.750 39
  1200.167 1770826.000 31
  1200.183 3617983.750 62
  1200.198 4891545.500 84
  1200.214 4651699.000 80
  1200.230 3081890.250 53
  1200.670 1502316.375 26
  1200.686 2931179.500 51
  1200.701 3829376.250 66
  1200.717 3525499.500 61
  1200.733 2248392.250 39
  1201.204 1726200.000 30
  1201.220 1541666.500 27
  1218.181 1505584.500 26
  1218.197 1618094.750 28
  1218.695 1622669.125 28
  1229.699 2209791.000 38
  1229.715 2522273.750 44
  1229.731 2023661.375 35
  1230.188 1940257.125 33
  1230.204 2947856.250 51
  1230.220 3090826.000 53
  1230.237 2257728.500 39
  1230.693 1866251.875 32
  1230.710 2581498.500 45
  1230.726 2485787.250 43
  1230.742 1656715.875 29
  1559.886 2615156.250 45
  1559.909 4008563.250 69
  1559.932 4290853.000 74
  1559.956 3246065.750 56
  1559.979 1642073.250 28
  1560.887 2565043.750 44
  1560.911 4105421.000 71
  1560.934 4569080.000 79
  1560.957 3604289.000 62
  1560.980 1923150.250 33
  1561.913 1810845.750 31
  1561.936 2026948.375 35
  1561.960 1609171.000 28
//