ACCESSION: MSBNK-MSSJ-MSJ00880
RECORD_TITLE: Soyasaponin I; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 941.51154
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0000000009-92d601dd5172b86e7185
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
143.034 [C6H12O4-5H]- 143.034986 6.89 OCC1OCCC(O)C1O True
163.0602 [C6H12O5-H]- 163.061205 6.16 OC1OC(C)C(O)C(O)C1O True
205.0706 [C8H16O6-3H]- 205.07177 5.7 OCCOC1OC(C)C(O)C(O)C1O True
247.081 [C10H18O7-3H]- 247.082329 5.38 O=C(O)C1OC(OCC(C)CO)CC(O)C1O True
457.3668 [C30H50O3-H]- 457.368731 4.22 OCC1(C)C(O)CCC2(C)C3CC=C4C5CC(C)(C)CC(O)C5(C)CCC4(C)C3(C)CCC12 True
615.3879 [C36H58O8-3H]- 615.39022 3.77 O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)CC(O)C1O True
733.4505 [C41H68O11-3H]- 733.45327 3.78 OCC1OC(OC2C(O)C(O)COC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CC(O)C7(C)CCC65C)C3(C)CO)CC(O)C1O True
879.5078 [C47H80O15-5H]- 879.511167 3.83 OCC1OC(OC2C(O)C(O)COC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CC(O)C7(C)CCC65C)C3(C)CO)C(OCC(O)C(O)C(O)CC)C(O)C1O True
923.4972 [C48H78O17-3H]- 923.500999 4.11 O=CC1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CC(O)C6(C)CCC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O True
941.5062 [C48H78O18-H]- 941.511522 5.65 O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O True
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
85.0289 0.881 8
89.0237 0.617 6
99.008 0.559 5
101.0237 0.891 8
103.0393 0.612 6
113.0236 1.015 9
119.0341 1.079 10
131.0341 0.556 5
139.0028 0.738 7
143.034 1.242 11
157.0133 0.906 8
161.0446 0.736 7
163.0602 2.392 22
205.0706 3.334 30
247.081 1.111 10
457.3668 1.487 13
615.3879 4.669 42
733.4505 3.009 27
879.5078 3.407 31
923.4972 4.833 44
941.5062 110.183 999
//
