ACCESSION: MSBNK-Eawag-EQ01131054
RECORD_TITLE: Spirotetramat BYI08330-enol; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-03xr-0091000000-637ef7ec3ac4f29bd91a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0347 C4H5O- 1 69.0346 0.93
  145.0654 C10H9O- 1 145.0659 -3.1
  198.0926 C13H12NO- 1 198.0924 0.63
  212.1087 C14H14NO- 1 212.1081 2.87
  213.0796 C13H11NO2- 1 213.0795 0.33
  214.0874 C13H12NO2- 1 214.0874 0.13
  225.129 C16H17O- 1 225.1285 2.14
  226.1235 C15H16NO- 1 226.1237 -0.88
  227.0952 C14H13NO2- 1 227.0952 0.18
  240.103 C15H14NO2- 1 240.103 -0.14
  268.1343 C17H18NO2- 1 268.1343 0.03
  300.1605 C18H22NO3- 1 300.1605 0.08
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0347 2395894.2 33
  145.0654 1939237.2 26
  198.0926 3139967 43
  212.1087 561644 7
  213.0796 847440.2 11
  214.0874 72327080 999
  225.129 1193223.5 16
  226.1235 1223541.9 16
  227.0952 492461.4 6
  240.103 5436607 75
  268.1343 41962976 579
  300.1605 25166212 347
//