ACCESSION: MSBNK-BAFG-CSL23111014399
RECORD_TITLE: Spinosad A; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0007-6900000000-adc770e7379d91257c5e
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  59.0479 4.7 13
  67.053 4.7 13
  69.0689 14.5 40
  71.0482 7.2 19
  72.0433 6.8 18
  72.0797 3.8 10
  75.043 19.3 53
  79.053 5.6 15
  83.0842 5.3 14
  85.0633 4.4 12
  89.0586 4.9 13
  95.0845 4.2 11
  97.0639 59.7 165
  98.0957 146 404
  99.0432 29.1 80
  99.079 24.5 67
  101.0586 24.5 67
  113.0586 6.7 18
  115.074 5.5 15
  124.1108 6.9 19
  125.0584 18.7 51
  129.0895 9.3 25
  142.1222 360.8 999
  145.0845 12 33
  153.0685 3.9 10
  155.0845 12.3 34
  157.0847 13.1 36
  160.132 9.9 27
  169.1003 7.5 20
  183.0792 3.9 10
  189.111 4.9 13
  197.0947 10.4 28
  199.0745 6.3 17
  201.0897 6.4 17
  215.1058 4.1 11
  225.0911 7.2 19
//