ACCESSION: MSBNK-BAFG-CSL23111014396
RECORD_TITLE: Spinosad A; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0005-9800000000-454827c0ecdab065fc13
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  41.0378 4.6 23
  43.0171 3.9 19
  46.0643 2.1 10
  55.0533 4.1 20
  56.0487 2.9 14
  57.0327 3.8 19
  59.0483 5.1 25
  67.0534 5.1 25
  69.0689 15.1 76
  70.064 2.5 12
  71.0484 9.8 49
  72.0431 6.8 34
  72.0796 4.9 24
  75.043 16.6 84
  77.0372 2.5 12
  79.053 6.8 34
  81.0311 3.7 18
  81.0687 3.8 19
  83.0841 4.9 24
  84.079 2.2 11
  85.0638 5.3 26
  85.087 2.7 13
  89.0584 4.7 23
  95.0848 4.3 21
  97.0639 53.3 270
  98.0959 149.8 759
  99.0434 22.7 115
  99.0637 3.2 16
  99.0791 15.9 80
  101.0587 22.9 116
  113.0587 4.6 23
  115.0735 5.2 26
  124.1108 6.3 31
  125.0587 15.1 76
  128.0618 2.5 12
  129.0688 3.8 19
  129.0898 5.4 27
  141.0685 4.2 21
  142.1221 197.1 999
  145.0847 7.1 35
  153.0687 6.3 31
  154.0769 3 15
  155.0845 17.1 86
  157.085 5.2 26
  157.0992 3.1 15
  160.132 5.8 29
  167.0851 3.2 16
  169.1003 8.2 41
  171.0794 2.5 12
  179.085 2.4 12
  183.0794 4 20
  195.0794 2.2 11
  197.0953 9.5 48
  199.0749 4.4 22
  201.0902 3.7 18
  215.1051 3 15
  225.0911 3.6 18
//