ACCESSION: MSBNK-MSSJ-MSJ00876
RECORD_TITLE: Soyasaponin I; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2021.12.07
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Soyasaponin I
CH$COMPOUND_CLASS: Triterpenoid saponin
CH$FORMULA: C48H78O18
CH$EXACT_MASS: 942.51882
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
CH$LINK: CAS
51330-27-9
CH$LINK: CHEBI
9211
CH$LINK: CHEMSPIDER
108898
CH$LINK: INCHIKEY
PTDAHAWQAGSZDD-IOVCITQVSA-N
CH$LINK: PUBCHEM
CID:122097
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 943.52610
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dl-1640900000-afe6d18ab62389958c82
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
85.0288 [C4H10O2-5H]+ 85.028403 4.67 OCCOCC True
129.0549 [C6H12O3-3H]+ 129.05462 2.17 OC1CCOC(C)C1O True
141.0186 [C6H12O4-7H]+ 141.018239 2.56 O=C(O)COCOCCC True
147.0657 [C6H12O4-H]+ 147.065189 3.47 OC1COC(C)C(O)C1O True
159.0292 [C6H10O5-3H]+ 159.028802 2.5 O=C(O)C1OCCC(O)C1O True
163.0606 [C6H12O5-H]+ 163.060108 3.02 OC1OC(C)C(O)C(O)C1O True
207.1755 [C14H26O-3H]+ 207.174341 5.6 OC1CC(C)(C)CC2CC(C)CCC12C True
219.1754 [C15H26O-3H]+ 219.174341 4.83 OC1CC(C)(C)CC2C(=C)C(C)CCC12C True
221.1909 [C15H26O-H]+ 221.189991 4.11 OC1CC(C)(C)CC2C(=C)C(C)CCC12C True
233.191 [C16H28O-3H]+ 233.189996 4.31 OC1CC(C)(C)CC2C(=CC)C(C)CCC12C True
441.3742 [C30H50O2-H]+ 441.372699 3.4 OCC1(C)CCCC2(C)C3CC=C4C5CC(C)(C)CC(O)C5(C)CCC4(C)C3(C)CCC12 True
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
85.0288 0.04372 241
95.0859 0.01429 79
109.1015 0.02052 113
111.0446 0.01348 74
129.0549 0.04238 234
141.0186 0.05203 287
147.0657 0.04396 242
149.1329 0.01328 73
159.0292 0.0259 143
163.0606 0.02586 142
163.1487 0.01411 78
177.1646 0.0231 127
189.1647 0.02303 127
191.1801 0.01574 87
201.1644 0.017 94
203.1802 0.05058 279
207.1755 0.02006 111
215.1802 0.01705 94
217.196 0.03898 215
219.1754 0.02035 112
221.1909 0.02313 127
233.191 0.02084 115
247.2068 0.02527 139
405.3527 0.02843 157
423.3634 0.18129 999
424.3667 0.0593 327
441.3742 0.11898 656
442.3782 0.04259 235
//
