MassBank Record: MPR01180

Mass Spectrum

Chemical Structure

ACCESSION: MPR01180
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; neg; NIB-0190
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-0190
COMMENT: NIB-0190(-)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$CHROMATOGRAPHY: RETENTION_TIME 21.059 (min.)
AC$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.
  119.033 1554449.250 40
  119.0340 3551802.500 91
  119.0345 5265831.500 136
  119.0350 5462982.000 141
  119.0355 3985228.250 103
  119.036 1914045.000 49
  151.059 1327413.125 34
  151.0600 2419573.750 62
  151.0605 3001829.250 77
  151.061 2632408.000 68
  151.062 1590683.750 41
  211.079 1736587.750 45
  211.080 3010843.000 77
  211.081 3573470.750 92
  211.082 2993661.500 77
  211.084 1708506.500 44
  329.230 874565.813 23
  329.233 1041292.250 27
  329.235 873331.250 22
  779.450 1010171.063 26
  779.458 1111081.125 29
  779.466 938727.375 24
  815.418 2497298.500 64
  815.426 5561087.000 143
  815.435 8028747.000 207
  815.444 8113007.000 209
  815.453 5746072.500 148
  815.462 2649004.500 68
  816.421 1178419.375 30
  816.430 2563668.500 66
  816.439 3634940.000 94
  816.448 3612383.250 93
  816.457 2510598.250 65
  816.466 1126712.625 29
  817.418 1084520.625 28
  817.427 2061222.625 53
  817.436 2655074.000 68
  817.445 2443133.000 63
  817.454 1603028.500 41
  818.435 1116584.750 29
  818.443 1185974.750 31
  818.452 892817.125 23
  839.451 2175621.250 56
  839.460 10761658.000 277
  839.469 25016398.000 644
  839.479 37297040.000 960
  839.488 38821644.000 999
  839.497 28395624.000 731
  839.506 13668246.000 352
  839.515 3370038.500 87
  839.975 1221970.375 31
  839.984 1531950.625 39
  839.993 1369658.375 35
  840.003 854859.563 22
  840.453 915004.813 24
  840.463 4866409.500 125
  840.472 11687655.000 301
  840.481 17835786.000 459
  840.490 18946760.000 488
  840.500 14156013.000 364
  840.509 7009311.500 180
  840.518 1831020.625 47
  841.467 1730617.875 45
  841.476 3849660.750 99
  841.485 5536383.000 142
  841.495 5559986.500 143
  841.504 3903066.750 100
  841.513 1777681.875 46
  842.482 1019949.813 26
  842.492 1190675.375 31
  842.501 1027993.563 26
  1199.692 997226.188 26
  1199.707 1433102.625 37
  1199.723 1430481.500 37
  1199.739 989931.813 25
  1200.194 1371532.750 35
  1200.210 1908447.875 49
  1200.226 1863217.000 48
  1200.241 1272099.125 33
  1200.697 1168388.125 30
  1200.713 1582537.250 41
  1200.729 1504381.250 39
  1200.744 995619.000 26
  1229.727 853611.625 22
  1230.216 1026224.000 26
  1230.233 1117573.875 29
  1230.249 850567.688 22
  1230.722 838098.875 22
  1230.738 828897.500 21
  1559.907 1080640.375 28
  1559.931 1715169.375 44
  1559.954 1888530.875 49
  1559.977 1471395.750 38
  1560.909 1048691.500 27
  1560.932 1706827.875 44
  1560.955 1934609.875 50
  1560.979 1560538.750 40
  1561.002 861855.188 22
  1561.934 835019.500 21
  1561.958 958880.313 25
//