ACCESSION: MSBNK-MSSJ-MSJ00881
RECORD_TITLE: Soyasaponin I; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 70 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 70 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$SPLASH: splash10-0006-1410000009-fc8a3ee03636c7dff0b3
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
59.0131 [C2H6O2-3H]- 59.013855 12.79 OCCO True
85.0287 [C4H10O2-5H]- 85.0295 9.41 OCC(O)CC True
89.0236 [C3H8O3-3H]- 89.024421 9.23 OCC(O)CO True
99.0078 [C4H10O3-7H]- 99.008769 9.79 OCC(O)C(O)C True
101.0235 [C4H10O3-5H]- 101.024419 9.1 OCC(O)C(O)C True
103.0391 [C4H10O3-3H]- 103.040069 9.41 OCC(O)C(O)C True
113.0234 [C5H12O3-7H]- 113.024417 9 OCC(O)COCC True
115.039 [C5H12O3-5H]- 115.040067 9.28 OCC(O)C(O)CC True
119.034 [C4H10O4-3H]- 119.034981 8.24 OCC(O)C(O)CO True
131.0339 [C5H10O4-3H]- 131.034981 8.25 OC1COCC(O)C1O True
143.0338 [C6H12O4-5H]- 143.034986 8.29 OCC1OCCC(O)C1O True
157.013 [C6H10O5-5H]- 157.014249 7.96 O=C(O)C1OCCC(O)C1O True
161.0443 [C6H12O5-3H]- 161.045555 7.79 OC1OC(C)C(O)C(O)C1O True
163.0599 [C6H12O5-H]- 163.061205 8 OC1OC(C)C(O)C(O)C1O True
205.0703 [C8H16O6-3H]- 205.07177 7.17 OCCOC1OC(C)C(O)C(O)C1O True
247.0808 [C10H18O7-3H]- 247.082329 6.19 O=C(O)C1OC(OCC(C)CO)CC(O)C1O True
457.3664 [C30H50O3-H]- 457.368731 5.1 OCC1(C)C(O)CCC2(C)C3CC=C4C5CC(C)(C)CC(O)C5(C)CCC4(C)C3(C)CCC12 True
615.3874 [C36H58O8-3H]- 615.39022 4.58 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
733.4499 [C41H68O11-3H]- 733.45327 4.59 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
941.5071 [C48H78O18-H]- 941.511522 4.7 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$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
59.0131 0.4038 14
71.0131 0.2134 7
75.0079 0.1949 7
85.0287 1.1957 41
87.0079 0.3169 11
89.0236 1.0705 37
95.0129 0.3984 14
99.0078 1.0238 35
101.0235 1.4616 50
103.0391 0.9662 33
113.0234 1.9464 66
115.039 0.9275 32
119.034 1.3365 46
131.0339 1.0544 36
139.0026 0.6195 21
143.0338 2.026 69
145.0495 0.3409 12
157.013 0.7608 26
161.0443 0.8939 30
163.0599 2.0132 69
205.0703 3.354 114
247.0808 0.5592 19
437.3402 0.6487 22
457.3664 1.915 65
615.3874 3.1492 107
733.4499 1.3572 46
941.5071 29.2962 999
//
