ACCESSION: MSBNK-Eawag-EQ00321904
RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-03di-0900000000-1ebbf12407c87608feb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 0.29
  81.0697 C6H9+ 1 81.0699 -1.62
  93.0697 C7H9+ 1 93.0699 -1.88
  95.0855 C7H11+ 1 95.0855 -0.08
  105.0697 C8H9+ 1 105.0699 -1.84
  107.049 C7H7O+ 1 107.0491 -0.97
  107.0853 C8H11+ 1 107.0855 -1.98
  121.101 C9H13+ 1 121.1012 -1.73
  135.0439 C8H7O2+ 1 135.0441 -1.22
  135.1166 C10H15+ 1 135.1168 -1.69
  145.1009 C11H13+ 1 145.1012 -2.17
  163.1111 C11H15O+ 1 163.1117 -3.74
  164.0703 C9H10NO2+ 1 164.0706 -2.13
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  79.0542 1135015.2 33
  81.0697 1071585.4 31
  93.0697 3381128.8 99
  95.0855 506373.4 14
  105.0697 503638.7 14
  107.049 3057041 89
  107.0853 3700356.5 108
  121.101 3405055.2 100
  135.0439 3211921.2 94
  135.1166 8621442 253
  145.1009 475151.5 13
  163.1111 776402.1 22
  164.0703 34004804 999
//
