ACCESSION: MSBNK-Eawag-EQ01131102
RECORD_TITLE: Spirotetramat BYI08330-ketohydroxy; LC-ESI-QFT; MS2; CE: 30%; 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 11311

CH$NAME: Spirotetramat BYI08330-ketohydroxy
CH$NAME: 3-(2,5-Dimethylphenyl)-3-hydroxy-8-methoxy-1-azaspiro(4.5)decane-2,4-dione
CH$NAME: 3-(2,5-dimethylphenyl)-3-hydroxy-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₃NO₄
CH$EXACT_MASS: 317.1627
CH$SMILES: CC1=CC(=C(C=C1)C)C2(C(=O)C3(CCC(CC3)OC)NC2=O)O
CH$IUPAC: InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)
CH$LINK: PUBCHEM CID:71312325
CH$LINK: INCHIKEY XOVCVOLJZHNHLA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 57546266

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-346
AC$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 7.435 min

MS$FOCUSED_ION: BASE_PEAK 318.1698
MS$FOCUSED_ION: PRECURSOR_M/Z 318.17
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$SPLASH: splash10-0udi-0039000000-f0fec326abbe56887dbd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0649 C7H9O+ 1 109.0648 0.57
  173.0592 C11H9O2+ 1 173.0597 -3.11
  214.0863 C13H12NO2+ 1 214.0863 -0.02
  225.1272 C16H17O+ 1 225.1274 -1.06
  240.1374 C16H18NO+ 1 240.1383 -3.57
  268.1332 C17H18NO2+ 1 268.1332 -0.2
  300.1593 C18H22NO3+ 1 300.1594 -0.43
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  109.0649 239880.7 2
  173.0592 483586.1 5
  214.0863 4099309.8 50
  225.1272 245573.6 3
  240.1374 678214.2 8
  268.1332 26220520 322
  300.1593 81295400 999
//