ACCESSION: MSBNK-BAFG-CSL23111014406
RECORD_TITLE: Spinosad A; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0002-9500000000-59932fdb7bcafbe9f68b
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  39.0225 3.9 32
  41.038 8.8 72
  42.0333 1.3 10
  43.0171 6 49
  44.0487 2.8 23
  45.0327 3.3 27
  46.0646 2.6 21
  47.0481 1.6 13
  53.0377 1.6 13
  55.017 1.7 13
  55.0534 7.5 61
  56.0487 5.9 48
  57.0326 3.8 31
  59.0483 6 49
  65.0376 1.7 13
  67.0533 8.3 68
  69.0689 13.7 112
  70.0642 5 41
  71.0481 9.3 76
  72.0432 5.9 48
  72.0798 5.2 42
  73.0639 1.8 14
  74.0351 2.9 23
  75.0429 9.6 78
  77.0377 4 32
  79.0531 7.7 63
  81.0322 2.6 21
  81.0691 3.3 27
  82.0403 2.8 23
  83.048 1.8 14
  83.0845 3 24
  84.0796 3.7 30
  85.0634 3.9 32
  85.0875 4.7 38
  86.0953 1.6 13
  89.0591 3.1 25
  91.0528 2.1 17
  93.0683 1.2 9
  95.0843 3.5 28
  97.0639 30.5 250
  98.035 1.7 13
  98.0957 121.5 999
  99.0431 12 98
  99.0796 8.3 68
  101.0584 15.1 124
  112.1117 1.4 11
  113.0586 2.8 23
  115.053 3.7 30
  115.0735 2.5 20
  117.0691 2.5 20
  124.1108 5.1 41
  125.0583 6.1 50
  127.0527 1.9 15
  128.0604 5 41
  129.0687 9.2 75
  129.0899 1.6 13
  131.0846 1.6 13
  141.0682 9.7 79
  142.0773 1.7 13
  142.1218 50.2 412
  143.0846 1.9 15
  145.0858 1.6 13
  152.0614 2.9 23
  153.0692 12.5 102
  154.077 6 49
  155.059 1.2 9
  155.0844 20.7 170
  157.1001 2.2 18
  160.1316 1.5 12
  165.0687 3.1 25
  166.0763 1.6 13
  167.0844 4.5 37
  169.1003 7.7 63
  171.0793 2.2 18
  178.076 1.9 15
  179.0844 2.6 21
  181.0638 1.2 9
  181.0998 1.7 13
  183.08 3.8 31
  193.0999 1.6 13
  197.0959 4.3 35
  199.0757 1.9 15
  203.0847 1.5 12
  205.0991 1.4 11
//