ACCESSION: MSBNK-BAFG-CSL23111014411
RECORD_TITLE: Spinosad A; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0002-9400000000-3959836fb13ab6cbf5c1
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  39.0222 4 34
  41.0379 10.6 91
  42.0331 1.7 14
  43.0172 7.5 64
  44.0487 3.1 26
  45.0329 4.4 37
  46.0645 2.4 20
  47.0486 2.4 20
  53.0377 1.8 15
  55.0171 1.9 16
  55.0533 8.8 75
  56.0486 4.8 41
  57.0324 3.9 33
  59.0481 8.1 69
  65.0373 1.9 16
  67.0534 9.9 85
  69.0324 1.8 15
  69.0689 15.3 131
  70.0643 6.2 53
  71.0482 11.3 97
  72.0433 6.2 53
  72.0799 6 51
  73.0635 1.6 13
  74.035 3.5 30
  75.043 8.7 74
  77.0377 5 43
  79.0531 8.6 74
  81.0324 2.4 20
  81.0692 4.1 35
  82.0405 3 25
  83.048 1.7 14
  83.0843 3 25
  84.0796 3.1 26
  85.0637 3.8 32
  85.0872 5.8 49
  86.0954 2.4 20
  89.0581 2.8 24
  91.0533 3.3 28
  93.069 1.2 10
  95.0846 2.8 24
  97.0639 28.3 243
  98.0349 2 17
  98.0959 116 999
  99.0432 11.7 100
  99.079 6.5 55
  99.1017 1.5 12
  101.0588 14.6 125
  105.07 1.7 14
  112.1105 1.5 12
  113.0577 1.6 13
  115.0534 4.3 37
  115.074 2.5 21
  117.0692 2.2 18
  124.1111 4 34
  125.0581 4.5 38
  127.0534 2.3 19
  128.061 6.3 54
  129.0687 8.9 76
  141.0685 12.9 111
  142.0771 1.8 15
  142.1218 35.9 309
  143.084 1.4 12
  145.0848 1.5 12
  152.0617 3.4 29
  153.069 13.2 113
  154.0774 10.5 90
  155.0844 21.5 185
  156.0908 1.4 12
  157.1003 2.1 18
  165.0687 3.6 31
  166.0771 1.5 12
  167.0849 3.2 27
  169.1006 5.8 49
  171.0794 1.7 14
  178.0768 2 17
  179.0843 2.5 21
  181.0638 1.9 16
  181.1005 1.3 11
  183.0796 2.4 20
  193.1005 1.2 10
  197.0949 3.6 31
//