ACCESSION: MSBNK-BAFG-CSL23111014409
RECORD_TITLE: Spinosad A; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0005-9500000000-c8ca3222596467826ec9
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  31.0177 0.6 14
  37.0067 0.8 19
  38.0139 0.5 12
  39.0222 5.3 132
  41.038 13.2 328
  42.0328 2.1 52
  43.0173 5.6 139
  43.0535 0.6 14
  44.0489 3.5 87
  45.0328 3.8 94
  46.0645 1.7 42
  47.0483 1.4 34
  53.0377 2 49
  54.0447 0.4 9
  55.0169 1.8 44
  55.0534 7.7 191
  56.0486 4.1 102
  57.0323 2.6 64
  57.0685 0.6 14
  58.0644 1.3 32
  59.0112 0.8 19
  59.0482 5.2 129
  65.0379 2.3 57
  67.0532 5.5 137
  68.025 0.8 19
  68.0487 0.8 19
  69.0325 0.7 17
  69.0687 5.1 127
  70.0642 6.8 169
  71.0479 5.6 139
  71.0715 1.3 32
  72.0433 2.9 72
  72.0796 3.9 97
  73.0642 0.7 17
  74.0349 3.8 94
  75.043 3.2 79
  77.0376 5.4 134
  79.0533 4.4 109
  81.032 1.5 37
  81.0692 1.7 42
  82.04 3 74
  82.0639 0.8 19
  83.048 0.7 17
  83.0839 0.9 22
  84.08 3.4 84
  85.0269 0.8 19
  85.0634 1.5 37
  85.0874 4.6 114
  86.0943 0.8 19
  89.0579 0.8 19
  91.0528 3.4 84
  93.0694 0.7 17
  95.0848 0.9 22
  97.0634 6.4 159
  98.0353 1.2 29
  98.0954 40.1 999
  99.0428 2.9 72
  99.0791 1.3 32
  99.1015 0.7 17
  101.0588 3.6 89
  103.0531 0.5 12
  105.0683 1 24
  107.049 0.4 9
  109.0869 0.4 9
  112.1114 0.5 12
  115.0529 8 199
  115.0745 0.7 17
  116.0608 1.2 29
  117.0688 1.5 37
  124.1109 1.8 44
  125.0583 1 24
  127.0532 3.9 97
  128.061 11.5 286
  129.0686 7.5 186
  130.0772 0.6 14
  131.0849 0.6 14
  139.0539 0.7 17
  141.0684 8.9 221
  142.0755 1.6 39
  142.1216 3.5 87
  143.085 0.7 17
  145.065 0.5 12
  151.0531 1.6 39
  152.0613 6.5 161
  153.0686 16.3 406
  154.076 6.1 151
  155.0588 1.8 44
  155.0844 7 174
  156.0909 0.4 9
  157.0997 0.6 14
  165.0693 5 124
  166.0779 2.2 54
  167.0849 2 49
  168.0922 0.6 14
  169.0998 1.7 42
  178.0773 2.2 54
  179.0849 1.4 34
  181.0653 0.7 17
  181.0994 0.6 14
  183.079 0.4 9
  189.0682 0.5 12
  190.0763 0.5 12
  191.0832 0.7 17
  202.0777 1.2 29
  203.0856 0.5 12
  215.0823 0.5 12
//