MassBank Record: MPR01175

Saikosaponin A; LC-ESI-ITFT; MS; neg; NIB-0080
Mass Spectrum
Chemical Structure
ACCESSION: MPR01175
RECORD_TITLE: Saikosaponin A; LC-ESI-ITFT; MS; neg; NIB-0080
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-0080
COMMENT: NIB-0080(-)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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 -3000 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$CHROMATOGRAPHY: RETENTION_TIME 21.104 (min.)
AC$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.
  119.034 1478436.125 27
  119.0350 1762263.000 32
  119.0355 1487055.875 27
  151.0600 1549641.125 28
  151.0605 2085781.375 38
  151.061 1971300.250 36
  151.062 1307171.250 24
  211.079 1594469.125 29
  211.080 2849589.750 52
  211.081 3437111.000 63
  211.082 2932016.000 54
  211.084 1736522.125 32
  779.445 1455518.500 27
  779.453 1550170.375 28
  779.461 1275368.000 23
  815.412 2737970.500 50
  815.421 6439825.000 118
  815.429 9575898.000 175
  815.438 9924617.000 181
  815.447 7245836.000 132
  815.456 3526298.000 64
  816.416 1240820.625 23
  816.424 2885296.750 53
  816.433 4236193.500 77
  816.442 4332074.000 79
  816.451 3111249.250 57
  816.460 1476139.000 27
  817.412 1164263.500 21
  817.421 2334202.750 43
  817.430 3114356.000 57
  817.439 2957767.000 54
  817.448 2008862.875 37
  818.429 1237512.750 23
  818.438 1352349.000 25
  839.445 1750955.125 32
  839.454 13134085.000 240
  839.463 32925004.000 601
  839.472 50980260.000 931
  839.482 54695208.000 999
  839.491 41383516.000 756
  839.500 21059336.000 385
  839.509 6146933.500 112
  840.456 6069812.000 111
  840.466 15625523.000 285
  840.475 24630958.000 450
  840.484 26831400.000 490
  840.493 20613676.000 377
  840.503 10685818.000 195
  840.512 3202975.250 59
  841.461 2084936.125 38
  841.470 4857440.000 89
  841.479 7165386.000 131
  841.488 7357509.000 134
  841.498 5308766.500 97
  841.507 2544005.000 46
  842.476 1405190.375 26
  842.485 1683343.625 31
  842.495 1493847.625 27
  1187.681 1182558.375 22
  1188.160 1409436.000 26
  1188.176 1922733.375 35
  1188.191 1840943.750 34
  1188.206 1232598.750 23
  1188.671 1449031.125 26
  1188.686 1572866.500 29
  1188.702 1207111.875 22
  1199.678 2083899.000 38
  1199.694 3048670.750 56
  1199.709 3111850.250 57
  1199.725 2230923.750 41
  1200.165 1415551.000 26
  1200.180 3206586.000 59
  1200.196 4605090.000 84
  1200.212 4604751.500 84
  1200.228 3220239.250 59
  1200.243 1469500.750 27
  1200.683 2303696.500 42
  1200.699 3200699.500 58
  1200.715 3108159.000 57
  1200.730 2108679.000 39
  1201.186 1313109.000 24
  1201.202 1750100.000 32
  1201.218 1633602.500 30
  1230.218 1242950.375 23
  1559.883 3004161.500 55
  1559.906 4907388.000 90
  1559.929 5534962.500 101
  1559.953 4424191.000 81
  1559.976 2413049.000 44
  1560.884 2840344.250 52
  1560.907 4821578.000 88
  1560.931 5603615.000 102
  1560.954 4611438.500 84
  1560.977 2602407.250 48
  1561.886 1293161.000 24
  1561.910 2225532.500 41
  1561.933 2618466.500 48
  1561.956 2184623.250 40
  1561.980 1255794.000 23
  1590.947 1136106.375 21
//