MassBank Record: MPR01171

Mass Spectrum

Chemical Structure

ACCESSION: MPR01171
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; pos; NIB-0191
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-0191
COMMENT: NIB-0191(+)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$CHROMATOGRAPHY: RETENTION_TIME 21.077 (min.)
AC$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 1219246.000 46
  171.149 1315515.000 49
  171.150 995964.875 37
  437.331 866953.625 32
  437.335 2525569.750 94
  437.338 4366720.500 163
  437.342 5160165.500 193
  437.345 4303560.500 161
  437.348 2447630.250 91
  438.342 1357209.125 51
  438.345 1563620.125 58
  438.349 1264500.250 47
  455.345 1912801.250 71
  455.348 3316252.500 124
  455.352 3917836.250 146
  455.356 3261148.500 122
  455.359 1846960.000 69
  456.352 1105933.000 41
  456.355 1283118.000 48
  456.359 1045221.188 39
  583.393 897982.250 34
  583.399 1092594.875 41
  583.404 937451.688 35
  601.411 910635.563 34
  619.409 1856722.500 69
  619.415 3152750.000 118
  619.420 3693478.750 138
  619.426 3059169.750 114
  619.432 1724847.500 64
  620.417 1162558.250 43
  620.423 1413364.375 53
  620.429 1214874.125 45
  763.449 1408876.875 53
  763.457 2253728.000 84
  763.465 2489171.750 93
  763.473 1934509.500 72
  763.481 1005908.813 38
  764.462 1036608.375 39
  764.470 1068521.250 40
  781.449 4071837.250 152
  781.457 12431192.000 464
  781.465 22106606.000 826
  781.473 26748756.000 999
  781.482 22854110.000 854
  781.490 13391184.000 500
  781.498 4704035.500 176
  781.969 869254.188 32
  781.977 931707.625 35
  782.448 941907.875 35
  782.456 4037276.750 151
  782.464 8642001.000 323
  782.473 12105300.000 452
  782.481 11907624.000 445
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  783.466 1981599.875 74
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  783.491 2267515.750 85
  783.499 1093740.750 41
  798.488 1146229.500 43
  798.497 1502322.875 56
  798.505 1386855.500 52
  798.514 889774.813 33
  1171.679 1566688.375 59
  1171.694 2531535.250 95
  1171.709 2821327.750 105
  1171.725 2211348.500 83
  1171.740 1161545.625 43
  1172.179 2294980.250 86
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  1172.209 4455318.000 166
  1172.225 3614141.000 135
  1172.240 1983305.375 74
  1172.680 1636932.375 61
  1172.695 2833085.000 106
  1172.710 3350725.250 125
  1172.725 2793292.500 104
  1172.740 1586460.500 59
  1173.195 1430787.375 53
  1173.211 1711865.125 64
  1173.226 1448249.000 54
  1561.885 1132277.750 42
  1561.908 2297050.750 86
  1561.932 3109578.500 116
  1561.955 2976137.250 111
  1561.978 1997595.500 75
  1562.001 866162.688 32
  1562.421 888252.500 33
  1562.445 1027591.000 38
  1562.888 1256308.125 47
  1562.911 2623202.500 98
  1562.935 3601173.000 134
  1562.958 3477098.000 130
  1562.981 2348926.250 88
  1563.005 1021996.625 38
  1563.915 1151430.375 43
  1563.939 1542312.000 58
  1563.962 1462263.250 55
  1563.985 975991.250 36
//