ACCESSION: MSBNK-Eawag-EQ01131056
RECORD_TITLE: Spirotetramat BYI08330-enol; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]-
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11310

CH$NAME: Spirotetramat BYI08330-enol
CH$NAME: Cis-3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro(4.5)dec-3-en-2-one
CH$NAME: 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₃NO₃
CH$EXACT_MASS: 301.1678
CH$SMILES: CC1=CC(=C(C=C1)C)C2=C(C3(CCC(CC3)OC)NC2=O)O
CH$IUPAC: InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)
CH$LINK: CHEBI 141400
CH$LINK: PUBCHEM CID:54708610
CH$LINK: INCHIKEY IDJJHEIUIYGFDX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23350261

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-327
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.525 min

MS$FOCUSED_ION: BASE_PEAK 300.1604
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1605
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-03dj-0790000000-1af2f1bad756a61d8abc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.62
  68.0141 C3H2NO- 1 68.0142 -1.18
  69.0346 C4H5O- 1 69.0346 0.6
  129.0709 C10H9- 1 129.071 -0.22
  130.0427 C9H6O- 1 130.0424 1.99
  143.0865 C11H11- 1 143.0866 -0.69
  145.0658 C10H9O- 1 145.0659 -0.36
  154.0665 C11H8N- 1 154.0662 1.71
  171.0817 C12H11O- 1 171.0815 1.17
  196.0761 C13H10NO- 1 196.0768 -3.51
  198.0928 C13H12NO- 1 198.0924 1.63
  214.0873 C13H12NO2- 1 214.0874 -0.3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.9986 660191.2 23
  68.0141 875830.3 31
  69.0346 670782.4 23
  129.0709 1731095.2 61
  130.0427 1126103.1 39
  143.0865 1587321.9 56
  145.0658 15173365 538
  154.0665 1621557.6 57
  171.0817 319082.6 11
  196.0761 702047.3 24
  198.0928 391176.5 13
  214.0873 28160966 999
//