MassBank Record: MSBNK-BAFG-CSL23111014402
ACCESSION: MSBNK-BAFG-CSL23111014402
RECORD_TITLE: Spinosad A; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0udm-9600000000-38b03d88ba2c56954529
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
31.0172 0.5 24
37.0069 0.6 28
38.0146 0.5 24
39.0223 6.5 313
41.038 11.3 545
42.0329 2.5 120
43.0172 5.2 250
43.0535 0.6 28
44.0487 2.6 125
45.0326 3.2 154
46.0642 1.5 72
47.0484 1.5 72
53.0382 1.8 86
54.0452 0.7 33
55.0168 1.5 72
55.0532 7.1 342
56.0246 0.8 38
56.0482 3.8 183
57.0327 1.5 72
57.0681 0.5 24
58.0642 1.1 53
59.0119 0.8 38
59.048 3.3 159
65.0374 1.6 77
67.0531 4 193
68.0245 0.9 43
68.0485 0.5 24
69.0324 0.6 28
69.0689 3.4 164
70.0639 6.8 328
71.0478 3.8 183
71.0719 1.1 53
72.0431 2.2 106
72.0798 3.3 159
74.0351 2.7 130
75.0427 1.5 72
77.0376 5.7 275
79.0534 3.7 178
81.0322 1 48
81.0687 1.3 62
82.0402 2.4 115
82.0633 0.8 38
83.0478 0.9 43
83.0832 0.4 19
84.0798 3.3 159
85.0271 0.8 38
85.0627 0.6 28
85.0874 3.8 183
86.0948 0.7 33
89.0581 0.4 19
91.0528 3.9 188
93.0686 0.7 33
95.0828 1 48
97.0638 3.5 168
98.035 0.8 38
98.0952 20.7 999
99.0427 1.4 67
99.0792 0.5 24
99.1018 0.6 28
101.0585 2.4 115
103.0521 1.1 53
105.0696 0.5 24
107.0487 0.6 28
109.0879 0.6 28
115.0527 8.7 419
116.061 1.2 57
117.0686 1.6 77
124.1101 0.9 43
127.0527 5 241
128.0608 11 530
129.0685 6.5 313
131.0839 0.5 24
139.0533 0.5 24
141.0682 7.8 376
142.0761 1.5 72
142.1207 1.7 82
151.0525 1.5 72
152.0604 7.8 376
153.0685 15.6 752
154.0767 4.6 222
155.0579 1.5 72
155.0846 4.1 197
156.0912 0.5 24
165.0685 4.7 226
166.0755 1.2 57
167.084 1.5 72
168.0921 0.9 43
169.1 0.7 33
178.0764 2.5 120
179.0584 0.5 24
179.0842 0.6 28
183.0778 0.4 19
189.0664 0.8 38
190.0753 0.6 28
191.0841 0.5 24
193.0985 0.6 28
202.0773 0.8 38
203.0849 0.7 33
//
system version 2.2.8-SNAPSHOT