ACCESSION: MSBNK-Eawag-EQ00321902
RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3219
CH$NAME: Tetramethrin
CH$NAME: (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H25NO4
CH$EXACT_MASS: 331.1783583
CH$SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C
CH$IUPAC: InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3
CH$LINK: CAS 7696-12-0
CH$LINK: CHEBI 39397
CH$LINK: KEGG D07368
CH$LINK: PUBCHEM CID:83975
CH$LINK: INCHIKEY CXBMCYHAMVGWJQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 75773
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360
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 13.389 min
MS$FOCUSED_ION: BASE_PEAK 332.1851
MS$FOCUSED_ION: PRECURSOR_M/Z 332.1856
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 3.15.1.1
PK$SPLASH: splash10-03dr-0900000000-c94c2ab6261562be382d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -0.62
  93.0698 C7H9+ 1 93.0699 -0.57
  95.0852 C7H11+ 1 95.0855 -3.45
  109.1011 C8H13+ 1 109.1012 -0.7
  121.1009 C9H13+ 1 121.1012 -2.18
  135.1166 C10H15+ 1 135.1168 -1.91
  137.1319 C10H17+ 1 137.1325 -4.04
  152.0707 C8H10NO2+ 1 152.0706 0.43
  163.1115 C11H15O+ 1 163.1117 -1.78
  164.0703 C9H10NO2+ 1 164.0706 -2.04
  286.1797 C18H24NO2+ 1 286.1802 -1.56
  314.175 C19H24NO3+ 1 314.1751 -0.17
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0698 336264 11
  93.0698 636570.5 21
  95.0852 380654.6 13
  109.1011 452047.4 15
  121.1009 5116339 176
  135.1166 25157542 867
  137.1319 485428.9 16
  152.0707 1112432.1 38
  163.1115 5031971 173
  164.0703 28974772 999
  286.1797 3174856 109
  314.175 1919558 66
//
