ACCESSION: MSBNK-MSSJ-MSJ04006
RECORD_TITLE: Spinosyn D; LC-ESI-QTOF; MS2; [M]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0005-7900000000-adb69a1f68878aa4a325
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
75.044 85 [C3H6O2+H]+ 75.044058 0(0.77) O=C(OC)C True
97.0646 298 [C6H14O-5H]+ 97.064788 0(1.94) OC(CC)CCC True
98.0961 584 [C6H15N-3H]+ 98.096422 0(3.28) N(C)(C)C(C)CC True
99.044 193 [C5H10O2-3H]+ 99.044053 0(0.54) O=C(OCCC)C True
99.0804 121 [C6H14O-3H]+ 99.080438 0(0.38) OC(CC)CCC True
101.0596 143 [C5H10O2-H]+ 101.059703 0(1.02) O=C(OCCC)C True
125.0595 106 [C7H14O2-5H]+ 125.059707 0(1.65) O(C)C1OC(C)CCC1 True
142.122 999 [C8H17NO-H]+ 142.122638 0.001(4.49) O1CCCC(N(C)C)C1C True
157.0858 116 [C8H16O3-3H]+ 157.085916 0(0.74) O=COC(CC)CCCCO True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
75.044 33.4 85
97.0646 117.7 298
98.0961 230.4 584
99.044 76.0 193
99.0804 47.9 121
101.0596 56.3 143
125.0595 41.9 106
142.122 394.0 999
143.1258 40.3 102
157.0858 45.8 116
//
