ACCESSION: MSBNK-MSSJ-MSJ00875
RECORD_TITLE: Soyasaponin I; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-006x-0100900000-54e4bca8961c572d0166
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  129.0549 [C6H12O3-3H]+ 129.05462 2.17 OC1CCOC(C)C1O True
  141.0185 [C6H12O4-7H]+ 141.018239 1.85 O=C(O)COCOCCC True
  147.0655 [C6H12O4-H]+ 147.065189 2.11 OC1COC(C)C(O)C1O True
  159.0291 [C6H10O5-3H]+ 159.028802 1.87 O=C(O)C1OCCC(O)C1O True
  163.0605 [C6H12O5-H]+ 163.060108 2.41 OC1OC(C)C(O)C(O)C1O True
  441.3737 [C30H50O2-H]+ 441.372699 2.27 OCC1(C)CCCC2(C)C3CC=C4C5CC(C)(C)CC(O)C5(C)CCC4(C)C3(C)CCC12 True
  599.3942 [C36H58O7-3H]+ 599.39425 0.08 O=CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)CC(O)C1O True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  129.0549 0.10399 83
  141.0185 0.08525 68
  147.0655 0.17227 137
  159.0291 0.0736 59
  163.0605 0.10571 84
  203.18 0.1113 88
  217.1958 0.08837 70
  423.3629 0.99723 793
  424.3661 0.30379 242
  441.3737 1.25649 999
  442.3772 0.38731 308
  599.3942 0.20356 162
//