MassBank Record: MPR02227

Mass Spectrum

Chemical Structure

ACCESSION: MPR02227
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS2; pos; NIB-0123
DATE: 2015.10.27 (Created 2015.10.27)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0123
COMMENT: NIB-0123(+)saikosaponinA_MS2.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 MS2
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$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: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  251.178 15616.693 29
  251.180 17480.334 33
  251.181 13037.663 24
  389.318 13314.139 25
  389.321 14750.719 27
  397.308 12582.091 23
  397.311 14833.881 28
  401.319 12514.156 23
  407.325 38890.004 72
  407.328 71106.266 132
  407.331 83635.805 156
  407.334 65700.789 122
  407.337 32536.205 61
  408.327 12703.796 24
  408.330 31415.350 58
  408.333 46317.387 86
  408.336 45144.617 84
  408.339 28886.438 54
  419.324 48664.453 91
  419.327 104775.023 195
  419.330 140238.141 261
  419.333 125204.102 233
  419.337 72671.094 135
  419.340 23389.141 44
  420.328 30909.166 58
  420.331 60414.547 112
  420.334 74623.055 139
  420.337 61355.902 114
  420.341 32031.068 60
  437.332 90427.555 168
  437.335 273383.563 509
  437.339 460818.656 858
  437.342 506550.750 943
  437.346 370799.969 690
  437.349 167411.531 312
  437.353 33936.172 63
  438.335 55711.180 104
  438.339 159840.484 297
  438.342 259436.953 483
  438.346 275499.406 513
  438.349 194398.203 362
  438.353 83709.852 156
  438.356 15377.753 29
  455.342 94252.672 175
  455.345 287606.031 535
  455.349 486760.781 906
  455.353 536796.375 999
  455.356 394398.094 734
  455.360 179030.391 333
  455.364 36676.195 68
  456.345 66399.055 124
  456.349 187550.047 349
  456.353 302434.563 563
  456.356 320007.438 596
  456.360 225062.938 419
  456.364 96347.484 179
  456.367 17440.973 32
  583.389 13426.942 25
  583.394 24140.621 45
  583.400 27605.920 51
  583.405 20899.270 39
  584.396 18424.018 34
  584.401 23344.059 43
  584.407 19667.801 37
  601.401 17817.617 33
  601.407 26021.088 48
  601.412 25252.145 47
  601.418 16227.293 30
  602.405 16540.211 31
  602.411 23584.979 44
  602.416 22160.922 41
  602.422 13579.210 25
  619.410 20069.123 37
  619.416 34967.414 65
  619.421 38638.734 72
  619.427 28192.707 52
  619.433 12557.561 23
  620.418 15875.565 30
  620.424 18130.758 34
  620.430 13714.733 26
  745.434 21773.045 41
  745.442 47606.945 89
  745.450 64352.223 120
  745.457 57937.180 108
  745.465 33803.535 63
  746.435 13857.889 26
  746.442 38950.645 72
  746.450 62469.141 116
  746.458 65650.977 122
  746.465 45772.984 85
  746.473 19307.686 36
  763.442 12722.445 24
  763.450 31515.080 59
  763.458 46811.934 87
  763.466 46099.473 86
  763.474 29990.598 56
  764.455 27031.217 50
  764.463 37122.414 69
  764.471 33934.023 63
  764.479 20240.139 38
//