MassBank Record: MSBNK-BAFG-CSL23111014409
ACCESSION: MSBNK-BAFG-CSL23111014409
RECORD_TITLE: Spinosad A; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Spinosad A
CH$COMPOUND_CLASS: Insecticide
CH$FORMULA: C41H65NO10
CH$EXACT_MASS: 731.4608
CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C
CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3
CH$LINK: CAS
131929-60-7
CH$LINK: INCHIKEY
SRJQTHAZUNRMPR-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.391 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 732.4681
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0005-9500000000-c8ca3222596467826ec9
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
31.0177 0.6 14
37.0067 0.8 19
38.0139 0.5 12
39.0222 5.3 132
41.038 13.2 328
42.0328 2.1 52
43.0173 5.6 139
43.0535 0.6 14
44.0489 3.5 87
45.0328 3.8 94
46.0645 1.7 42
47.0483 1.4 34
53.0377 2 49
54.0447 0.4 9
55.0169 1.8 44
55.0534 7.7 191
56.0486 4.1 102
57.0323 2.6 64
57.0685 0.6 14
58.0644 1.3 32
59.0112 0.8 19
59.0482 5.2 129
65.0379 2.3 57
67.0532 5.5 137
68.025 0.8 19
68.0487 0.8 19
69.0325 0.7 17
69.0687 5.1 127
70.0642 6.8 169
71.0479 5.6 139
71.0715 1.3 32
72.0433 2.9 72
72.0796 3.9 97
73.0642 0.7 17
74.0349 3.8 94
75.043 3.2 79
77.0376 5.4 134
79.0533 4.4 109
81.032 1.5 37
81.0692 1.7 42
82.04 3 74
82.0639 0.8 19
83.048 0.7 17
83.0839 0.9 22
84.08 3.4 84
85.0269 0.8 19
85.0634 1.5 37
85.0874 4.6 114
86.0943 0.8 19
89.0579 0.8 19
91.0528 3.4 84
93.0694 0.7 17
95.0848 0.9 22
97.0634 6.4 159
98.0353 1.2 29
98.0954 40.1 999
99.0428 2.9 72
99.0791 1.3 32
99.1015 0.7 17
101.0588 3.6 89
103.0531 0.5 12
105.0683 1 24
107.049 0.4 9
109.0869 0.4 9
112.1114 0.5 12
115.0529 8 199
115.0745 0.7 17
116.0608 1.2 29
117.0688 1.5 37
124.1109 1.8 44
125.0583 1 24
127.0532 3.9 97
128.061 11.5 286
129.0686 7.5 186
130.0772 0.6 14
131.0849 0.6 14
139.0539 0.7 17
141.0684 8.9 221
142.0755 1.6 39
142.1216 3.5 87
143.085 0.7 17
145.065 0.5 12
151.0531 1.6 39
152.0613 6.5 161
153.0686 16.3 406
154.076 6.1 151
155.0588 1.8 44
155.0844 7 174
156.0909 0.4 9
157.0997 0.6 14
165.0693 5 124
166.0779 2.2 54
167.0849 2 49
168.0922 0.6 14
169.0998 1.7 42
178.0773 2.2 54
179.0849 1.4 34
181.0653 0.7 17
181.0994 0.6 14
183.079 0.4 9
189.0682 0.5 12
190.0763 0.5 12
191.0832 0.7 17
202.0777 1.2 29
203.0856 0.5 12
215.0823 0.5 12
//
system version 2.2.8-SNAPSHOT