ACCESSION: MSBNK-MSSJ-MSJ04005
RECORD_TITLE: Spinosyn D; LC-ESI-QTOF; MS2; [M]+; CID; CE 50V
DATE: 2023.10.22
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: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Spinosyn D
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C42H67NO10
CH$EXACT_MASS: 745.476497
CH$SMILES: CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
CH$IUPAC: InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
CH$LINK: CAS
131929-63-0
CH$LINK: CHEMSPIDER
159214
CH$LINK: INCHIKEY
RDECBWLKMPEKPM-PSCJHHPTSA-N
CH$LINK: PUBCHEM
CID:183094
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution
MS$FOCUSED_ION: PRECURSOR_M/Z 745.475949
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
PK$SPLASH: splash10-0007-5900000000-da8f2f84685776bb1aa2
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
75.0438 65 [C3H6O2+H]+ 75.044058 0(3.43) O=C(OC)C True
97.0645 201 [C6H14O-5H]+ 97.064788 0(2.97) OC(CC)CCC True
98.096 407 [C6H15N-3H]+ 98.096422 0(4.3) N(C)(C)C(C)CC True
99.0438 160 [C5H10O2-3H]+ 99.044053 0(2.56) O=C(OCCC)C True
99.0803 107 [C6H14O-3H]+ 99.080438 0(1.39) OC(CC)CCC True
101.0595 98 [C5H10O2-H]+ 101.059703 0(2.01) O=C(OCCC)C True
142.122 999 [C8H17NO-H]+ 142.122638 0.001(4.49) O1CCCC(N(C)C)C1C True
157.0858 142 [C8H16O3-3H]+ 157.085916 0(0.74) O=COC(CC)CCCCO True
160.133 84 [C8H17NO2+H]+ 160.133207 0(1.29) OC1OC(C)C(N(C)C)CC1 True
189.1119 230 [C9H18O4-H]+ 189.11214 0(1.27) O(C)C1COC(C)C(OC)C1OC True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
75.0438 25.1 65
97.0645 77.9 201
98.096 157.7 407
99.0438 61.9 160
99.0803 41.3 107
101.0595 38.0 98
142.122 387.0 999
143.1255 47.6 123
157.0858 55.1 142
160.133 32.6 84
189.1119 89.2 230
//
