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
//