MassBank Record: MPR02237
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Saikosaponin D; LC-ESI-ITFT; MS2; pos; NIB-0123
Mass Spectrum
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Chemical Structure
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ACCESSION: MPR02237
RECORD_TITLE: Saikosaponin D; 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(+)saikosaponinD_MS2.jdx
COMMENT: SAIKO
CH$NAME: Saikosaponin D
CH$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$LINK: CAS 20874-52-6
CH$LINK: NIKKAJI J221.226I
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.
212.144 2156.950 16
212.145 4232.877 32
212.146 5630.582 43
212.148 5084.190 39
212.149 3045.829 23
299.722 1664.057 13
299.724 2299.895 17
299.725 2696.050 20
299.727 2681.676 20
299.729 2424.558 18
299.731 2070.211 16
299.739 1560.098 12
299.741 2165.526 16
299.743 2187.710 17
299.745 2001.372 15
299.747 1628.532 12
314.454 2108.588 16
314.456 2099.553 16
314.458 1619.252 12
397.305 2206.589 17
397.307 3969.987 30
397.310 4610.602 35
397.313 3506.818 27
397.316 1541.958 12
407.325 1739.286 13
407.328 3713.494 28
407.331 4618.427 35
407.334 3770.923 29
407.337 2030.801 15
419.324 1800.866 14
419.327 4144.082 31
419.330 5694.132 43
419.333 5097.879 39
419.337 2819.241 21
425.335 2665.184 20
425.339 4799.471 36
425.342 5442.716 41
425.345 4029.216 31
425.349 1750.642 13
437.332 4075.470 31
437.335 12093.907 92
437.339 20249.205 153
437.342 22114.061 167
437.346 15987.737 121
437.349 6960.193 53
453.330 3028.965 23
453.334 5361.755 41
453.337 5980.415 45
453.341 4359.532 33
453.345 1824.382 14
454.334 4202.363 32
454.338 6734.106 51
454.341 6915.021 52
454.345 4659.384 35
454.349 1838.630 14
455.327 1418.904 11
455.338 1564.832 12
455.342 21538.711 163
455.345 68381.328 518
455.349 118026.617 894
455.353 131916.859 999
455.356 98031.484 742
455.360 44994.309 341
455.364 9228.828 70
473.353 1908.997 14
473.357 4836.434 37
473.361 6881.452 52
473.365 6376.182 48
473.369 3812.369 29
583.389 2037.774 15
583.394 3547.466 27
583.400 3980.665 30
583.405 2982.506 23
601.396 2152.951 16
601.401 4310.305 33
601.407 6049.767 46
601.412 5910.075 45
601.418 3874.650 29
601.424 1514.363 11
617.400 1448.052 11
617.406 1946.638 15
617.412 1637.904 12
619.404 1598.743 12
619.410 4071.817 31
619.416 6661.571 50
619.421 7402.038 56
619.427 5606.557 42
619.433 2702.396 20
621.593 1558.452 12
701.711 1439.340 11
701.718 1856.279 14
701.725 1685.811 13
763.434 2479.078 19
763.442 22447.635 170
763.450 58875.527 446
763.458 90165.328 683
763.466 90964.719 689
763.474 60542.160 458
763.482 23763.865 180
763.490 3182.130 24
//