MassBank Record: MPR01163

Mass Spectrum

Chemical Structure

ACCESSION: MPR01163
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; pos; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.102 (min.)
AC$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.
  171.1480 907037.313 33
  171.1485 1276413.500 47
  171.149 1261057.750 46
  437.331 982937.813 36
  437.335 2553171.000 94
  437.338 4105833.750 151
  437.342 4564248.500 168
  437.345 3570578.500 131
  437.349 1865456.375 69
  438.342 1329838.375 49
  438.345 1441456.875 53
  438.349 1096037.375 40
  455.341 886671.375 33
  455.345 2322609.750 86
  455.349 3740912.750 138
  455.352 4155910.000 153
  455.356 3244544.750 119
  455.360 1687952.250 62
  456.352 1142864.250 42
  456.356 1248705.750 46
  456.359 955540.563 35
  583.399 965583.438 36
  619.409 2066565.750 76
  619.415 3336624.000 123
  619.421 3735068.750 137
  619.427 2945809.500 108
  619.432 1555204.625 57
  620.418 1216538.750 45
  620.424 1413280.250 52
  620.429 1156558.250 43
  763.449 1794256.125 66
  763.457 2699933.250 99
  763.465 2829848.000 104
  763.473 2078328.250 77
  763.481 998198.438 37
  764.454 881482.313 32
  764.462 1232723.875 45
  764.470 1214406.125 45
  781.449 5129486.500 189
  781.457 14060323.000 518
  781.466 23532632.000 866
  781.474 27137232.000 999
  781.482 22092962.000 813
  781.490 12170919.000 448
  781.499 3814086.250 140
  781.978 908969.938 33
  782.449 1187821.250 44
  782.457 4428729.000 163
  782.465 8894306.000 327
  782.473 11901005.000 438
  782.482 11216739.000 413
  782.490 7339832.500 270
  782.498 3001125.500 110
  783.458 973472.063 36
  783.466 2128888.000 78
  783.475 3030555.500 112
  783.483 3026413.500 111
  783.491 2116278.250 78
  783.499 953356.313 35
  798.480 915561.750 34
  798.489 1715564.250 63
  798.497 2171116.500 80
  798.506 1938563.750 71
  798.514 1193763.500 44
  799.504 889459.938 33
  1171.680 1820952.500 67
  1171.695 2827196.000 104
  1171.710 3047894.000 112
  1171.725 2309575.000 85
  1171.741 1162975.750 43
  1172.165 929252.063 34
  1172.180 2383220.250 88
  1172.195 3816228.500 140
  1172.210 4227455.000 156
  1172.226 3291488.250 121
  1172.241 1708586.000 63
  1172.680 1564778.250 58
  1172.696 2598392.250 96
  1172.711 2967093.250 109
  1172.726 2384256.750 88
  1172.741 1291064.250 48
  1173.196 1412449.125 52
  1173.211 1623797.375 60
  1173.227 1321408.750 49
  1561.886 1224757.500 45
  1561.909 2434698.750 90
  1561.933 3236585.000 119
  1561.956 3040661.750 112
  1561.979 1994336.750 73
  1562.422 884410.813 33
  1562.446 996175.563 37
  1562.889 1343805.500 49
  1562.912 2649118.500 98
  1562.936 3496409.000 129
  1562.959 3257041.750 120
  1562.982 2110761.250 78
  1563.916 1293784.875 48
  1563.940 1641211.250 60
  1563.963 1476994.250 54
  1563.986 924986.688 34
//