ACCESSION: MSBNK-BAFG-CSL23111014410
RECORD_TITLE: Spinosad A; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0002-9400000000-71c401baa6537bc5cfba
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  31.0173 0.8 11
  39.0223 4.2 60
  41.0379 12.6 182
  42.0327 2.5 36
  43.0172 7.1 102
  43.0535 0.7 10
  44.0487 3.5 50
  45.0328 3.9 56
  46.0646 1.8 26
  47.0484 2.2 31
  53.0376 2.2 31
  55.0171 1.9 27
  55.0533 8.9 128
  56.025 0.8 11
  56.0489 5.2 75
  57.0326 2.9 41
  57.0687 1 14
  58.0644 1.7 24
  59.012 0.9 13
  59.0483 6 86
  65.0376 1.9 27
  67.0535 7.9 114
  68.025 0.7 10
  69.0689 9.3 134
  70.064 6.6 95
  71.0482 9 130
  71.071 1.1 15
  72.0438 3.9 56
  72.0799 5.4 78
  73.064 1.3 18
  74.0353 4.4 63
  75.043 5.3 76
  77.0378 5.2 75
  79.0536 7.6 109
  81.0323 1.8 26
  81.0689 3 43
  82.0403 3.3 47
  82.0634 0.8 11
  83.048 1.4 20
  83.0849 1.8 26
  84.0795 3.3 47
  85.0642 2.2 31
  85.0872 5.9 85
  86.095 1.3 18
  89.059 1.4 20
  91.0532 4.3 62
  93.0682 1.3 18
  95.084 1.7 24
  97.0638 14.1 203
  98.0349 1.7 24
  98.0957 69.1 999
  99.0433 4.3 62
  99.0793 2.5 36
  99.1026 0.9 13
  101.0588 8.3 119
  105.0691 1 14
  115.0529 6 86
  115.0737 0.8 11
  116.0608 1.2 17
  117.0687 2.3 33
  124.111 2.8 40
  125.0577 1.5 21
  127.0533 3.8 54
  128.0612 7.8 112
  129.069 9.4 135
  130.0748 0.8 11
  131.0835 1.2 17
  141.0689 9.9 143
  142.0765 2.3 33
  142.1217 9.8 141
  143.0832 1.3 18
  151.0542 1.2 17
  152.0612 5.4 78
  153.0689 16.6 239
  154.076 8.9 128
  155.0597 1.5 21
  155.0844 12.6 182
  156.092 1.2 17
  157.0991 0.8 11
  165.0689 3.8 54
  166.0773 1.8 26
  167.085 2.9 41
  168.0919 0.9 13
  169.1008 2.2 31
  171.0796 1 14
  178.0773 2.5 36
  179.0846 1.8 26
  181.0631 1.1 15
  183.0793 1 14
  191.087 1.5 21
  193.1001 0.8 11
  197.0956 0.8 11
  203.086 0.9 13
  205.0996 1.3 18
//