ACCESSION: MSBNK-BAFG-CSL23111014401
RECORD_TITLE: Spinosad A; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0002-9600000000-09e47031d8b0a6797ecd
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  39.0223 2.5 21
  41.0378 6 52
  42.0333 1.3 11
  43.0172 4.2 36
  44.0486 2.1 18
  45.0328 2.1 18
  46.0646 1.8 15
  47.0482 1.5 13
  55.0169 1.2 10
  55.0532 4.8 41
  56.0486 3.5 30
  57.0325 3.1 27
  59.0482 4.1 35
  65.0375 1.4 12
  67.0529 6.4 55
  69.0321 1.3 11
  69.0689 11.5 100
  70.0643 3.3 28
  71.0482 7.6 66
  72.0433 6.4 55
  72.0799 4.6 40
  73.0641 1.3 11
  74.0349 2.7 23
  75.0432 10.3 89
  77.0371 2.8 24
  79.0531 6.6 57
  81.0321 2.2 19
  81.0692 2.4 20
  82.0406 2.1 18
  83.0479 1.5 13
  83.084 3.5 30
  84.08 2.7 23
  85.0639 3.7 32
  85.0875 3.3 28
  86.0954 1.5 13
  89.0585 3.1 27
  91.0532 2 17
  95.0845 2.9 25
  97.0638 35.9 313
  98.035 1.4 12
  98.0959 114.4 999
  99.0429 13.5 117
  99.0603 1.2 10
  99.0795 9.4 82
  99.0995 1.2 10
  101.0584 14.5 126
  113.0585 3.1 27
  115.054 3.5 30
  115.0742 3.1 27
  117.0686 1.5 13
  124.1113 5.5 48
  125.0586 8.1 70
  127.0521 1.5 13
  128.061 3.3 28
  129.0688 7.6 66
  129.0901 2.3 20
  141.0684 7 61
  142.1219 79.6 695
  143.0846 1.4 12
  145.0851 2.5 21
  152.0606 2.3 20
  153.0688 8.9 77
  154.0765 5.3 46
  155.0848 17.8 155
  157.0852 1.9 16
  157.1002 3 26
  160.1329 2.6 22
  165.0682 1.7 14
  167.0852 2.9 25
  169.1001 7.5 65
  171.0797 2.2 19
  178.0775 1.4 12
  179.0846 3.5 30
  181.0639 1.5 13
  181.101 1.3 11
  183.0787 3.9 34
  193.1 1.3 11
  195.0788 1.5 13
  197.0955 6.2 54
  199.0757 2 17
  201.0901 2 17
  225.0899 2 17
//