ACCESSION: MSBNK-BAFG-CSL23111014407
RECORD_TITLE: Spinosad A; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0002-9400000000-22baf4d773bafdc3f75c
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  39.022 3.5 34
  41.038 13.8 137
  42.0333 1.9 18
  43.0172 7.2 71
  44.0485 3.4 33
  45.0328 4.3 42
  46.0646 2.8 27
  47.0485 2.3 22
  53.0377 1.9 18
  55.0168 1.9 18
  55.0535 10.6 105
  56.0488 4.7 46
  57.0326 3.9 38
  58.0642 1.6 15
  59.0482 8.2 81
  65.0378 1.8 17
  67.0533 9.4 93
  69.033 1.1 10
  69.069 15.2 150
  70.0642 5.4 53
  71.0481 11.3 112
  71.0717 1.1 10
  72.0436 5.4 53
  72.0797 6.5 64
  73.064 1.3 12
  74.0353 3.8 37
  75.043 8.2 81
  77.0379 5 49
  79.0532 8.7 86
  81.0324 2.3 22
  81.0692 3.6 35
  82.0406 3.5 34
  83.0481 1.8 17
  83.0847 2.8 27
  84.08 3.5 34
  85.0635 2.7 26
  85.0873 5.9 58
  86.0956 1.4 13
  89.0587 2.6 25
  91.0529 3.1 30
  93.0687 1.1 10
  95.0846 2.8 27
  97.0637 22.7 225
  98.0356 1.4 13
  98.0957 100.6 999
  99.0429 9.2 91
  99.0787 5.1 50
  99.1014 1.6 15
  101.0587 10.9 108
  105.0693 1.6 15
  112.1103 1.4 13
  113.0588 1.5 14
  115.0533 5.8 57
  115.0737 1.6 15
  116.061 1 9
  117.0691 2.8 27
  124.111 3.8 37
  125.0586 3.5 34
  127.0534 2.4 23
  128.0604 8.4 83
  129.0688 10.2 101
  131.0852 1.1 10
  141.0688 11.7 116
  142.0763 3 29
  142.1218 23 228
  152.061 4 39
  153.0689 14.1 140
  154.0771 9 89
  155.0845 16.3 161
  156.0912 1.3 12
  157.1003 1.8 17
  165.069 4.9 48
  166.0767 1.6 15
  167.0854 3.5 34
  168.0918 1.1 10
  169.1003 4 39
  171.079 2.1 20
  178.0767 2.6 25
  179.0852 2.5 24
  181.0621 1.6 15
  181.1015 1.4 13
  183.0802 2.3 22
  193.0998 1 9
  197.0949 1.9 18
  203.0834 1.1 10
//