ACCESSION: MSBNK-Eawag-EQ01131055
RECORD_TITLE: Spirotetramat BYI08330-enol; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03di-0190000000-ce44dd7ef911a21fe175
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.62
  68.0141 C3H2NO- 1 68.0142 -1.3
  69.0349 C4H5O- 1 69.0346 4.03
  129.0705 C10H9- 1 129.071 -3.41
  143.0866 C11H11- 1 143.0866 -0.05
  145.0659 C10H9O- 1 145.0659 0.06
  154.066 C11H8N- 1 154.0662 -1.46
  171.081 C12H11O- 1 171.0815 -3.02
  198.0926 C13H12NO- 1 198.0924 1.01
  214.0873 C13H12NO2- 1 214.0874 -0.23
  223.1125 C16H15O- 1 223.1128 -1.42
  227.0954 C14H13NO2- 1 227.0952 0.78
  240.1029 C15H14NO2- 1 240.103 -0.52
  268.134 C17H18NO2- 1 268.1343 -1.1
  300.1607 C18H22NO3- 1 300.1605 0.59
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.9986 482669.8 6
  68.0141 747079.9 9
  69.0349 1743106.1 22
  129.0705 1020697.7 13
  143.0866 1461703.1 18
  145.0659 10881894 139
  154.066 915732.2 11
  171.081 678258.6 8
  198.0926 2185134.8 28
  214.0873 77725408 999
  223.1125 472546 6
  227.0954 662210.6 8
  240.1029 5978404.5 76
  268.134 9595423 123
  300.1607 1866935.8 23
//