ACCESSION: MSBNK-MSSJ-MSJ00882
RECORD_TITLE: Soyasaponin I; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 80 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 80 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$SPLASH: splash10-052f-4910100002-d806fb006c7be02a759d
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
59.013 [C2H6O2-3H]- 59.013855 14.48 OCCO True
71.0129 [C3H8O2-5H]- 71.013853 13.41 OCC(O)C True
73.0286 [C3H8O2-3H]- 73.029503 12.36 OCC(O)C True
75.0078 [C2H4O3-H]- 75.008768 12.91 O=C(O)CO True
83.0129 [C4H10O2-7H]- 83.01385 11.45 OCCOCC True
85.0285 [C4H10O2-5H]- 85.0295 11.77 OCC(O)CC True
87.0078 [C3H8O3-5H]- 87.008771 11.16 OCC(O)CO True
89.0234 [C3H8O3-3H]- 89.024421 11.47 OCC(O)CO True
99.0077 [C4H10O3-7H]- 99.008769 10.8 OCC(O)C(O)C True
101.0233 [C4H10O3-5H]- 101.024419 11.08 OCC(O)C(O)C True
103.0389 [C4H10O3-3H]- 103.040069 11.35 OCC(O)C(O)C True
113.0233 [C5H12O3-7H]- 113.024417 9.88 OCC(O)COCC True
115.0389 [C5H12O3-5H]- 115.040067 10.15 OCC(O)C(O)CC True
119.0338 [C4H10O4-3H]- 119.034981 9.92 OCC(O)C(O)CO True
131.0337 [C5H10O4-3H]- 131.034981 9.77 OC1COCC(O)C1O True
143.0336 [C6H12O4-5H]- 143.034986 9.69 OCC1OCCC(O)C1O True
157.0128 [C6H10O5-5H]- 157.014249 9.23 O=C(O)C1OCCC(O)C1O True
161.0441 [C6H12O5-3H]- 161.045555 9.03 OC1OC(C)C(O)C(O)C1O True
163.0597 [C6H12O5-H]- 163.061205 9.23 OC1OC(C)C(O)C(O)C1O True
205.0701 [C8H16O6-3H]- 205.07177 8.14 OCCOC1OC(C)C(O)C(O)C1O True
457.3661 [C30H50O3-H]- 457.368731 5.75 OCC1(C)C(O)CCC2(C)C3CC=C4C5CC(C)(C)CC(O)C5(C)CCC4(C)C3(C)CCC12 True
615.3872 [C36H58O8-3H]- 615.39022 4.91 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
941.5072 [C48H78O18-H]- 941.511522 4.59 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$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
59.013 0.84845 212
71.0129 0.3935 98
73.0286 0.17963 45
75.0078 0.29399 73
83.0129 0.16603 41
85.0285 1.25387 313
87.0078 0.48434 121
87.0442 0.18406 46
89.0234 1.12859 282
95.0128 0.48525 121
99.0077 1.25608 314
101.0233 1.48314 370
103.0389 0.8963 224
112.0154 0.19823 49
113.0233 2.1043 525
115.0389 1.23272 308
119.0338 0.89848 224
131.0337 1.17898 294
139.0023 0.31406 78
143.0336 1.84435 461
145.0493 0.36592 91
157.0128 0.36843 92
161.0441 0.53944 135
163.0597 0.89966 225
205.0701 1.77562 443
409.3453 0.43242 108
437.3399 0.78434 196
457.3661 1.15453 288
615.3872 0.94305 235
941.5072 4.00074 999
//
