MassBank Record: MPR01164

Mass Spectrum

Chemical Structure

ACCESSION: MPR01164
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; pos; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.043 (min.)
AC$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 873605.438 35
  171.1490 1238648.500 49
  171.1495 1230638.000 49
  437.332 955075.438 38
  437.335 2502081.750 100
  437.339 4054784.750 161
  437.342 4540867.000 181
  437.346 3580964.000 142
  437.349 1890222.250 75
  438.342 1318737.500 52
  438.346 1441117.625 57
  438.349 1103094.375 44
  455.341 948711.875 38
  455.345 2491775.750 99
  455.349 4046470.750 161
  455.352 4540059.500 181
  455.356 3587205.000 143
  455.360 1897849.625 76
  456.352 1229134.250 49
  456.356 1363542.250 54
  456.360 1059763.875 42
  583.399 933023.313 37
  601.406 897192.188 36
  601.412 911531.000 36
  619.409 1963111.000 78
  619.415 3161742.000 126
  619.421 3536872.000 141
  619.427 2786756.250 111
  619.433 1467592.125 58
  620.418 1258076.000 50
  620.424 1468168.500 58
  620.430 1206308.250 48
  763.450 1869925.875 74
  763.458 2839435.250 113
  763.466 3003392.250 120
  763.474 2229581.750 89
  763.482 1087327.750 43
  764.455 964424.500 38
  764.463 1350300.375 54
  764.471 1332200.875 53
  764.479 922738.563 37
  781.450 4581773.000 182
  781.458 12752284.000 507
  781.466 21574844.000 858
  781.474 25107762.000 999
  781.483 20627414.000 821
  781.491 11483990.000 457
  781.499 3650112.250 145
  781.970 931691.438 37
  781.978 965596.750 38
  782.449 1153961.500 46
  782.457 4250958.000 169
  782.465 8544596.000 340
  782.474 11459803.000 456
  782.482 10832251.000 431
  782.490 7116370.500 283
  782.499 2930186.500 117
  783.458 890158.125 35
  783.467 1948444.875 78
  783.475 2780925.500 111
  783.483 2788553.500 111
  783.492 1962697.000 78
  783.500 895003.000 36
  798.489 1486591.250 59
  798.498 1888063.000 75
  798.506 1692743.875 67
  798.515 1049531.000 42
  1171.681 1597395.000 64
  1171.696 2500223.750 99
  1171.711 2713942.750 108
  1171.726 2070839.375 82
  1171.741 1050389.625 42
  1172.181 2113132.750 84
  1172.196 3439074.500 137
  1172.211 3859645.750 154
  1172.226 3047128.500 121
  1172.241 1612731.625 64
  1172.681 1472856.625 59
  1172.696 2471181.000 98
  1172.711 2854903.750 114
  1172.727 2327814.250 93
  1172.742 1287972.875 51
  1173.197 1251567.750 50
  1173.212 1465371.125 58
  1173.227 1215600.750 48
  1561.887 1153915.500 46
  1561.910 2257661.250 90
  1561.933 2970436.250 118
  1561.957 2766188.750 110
  1561.980 1797546.000 72
  1562.447 899808.938 36
  1562.890 1229984.000 49
  1562.913 2418744.250 96
  1562.937 3196770.500 127
  1562.960 2987582.750 119
  1562.983 1946995.500 77
  1563.917 1261970.750 50
  1563.940 1653043.375 66
  1563.964 1535968.625 61
  1563.987 998525.750 40
//