ACCESSION: MSBNK-Eawag-EQ00321908
RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-004i-9000000000-39ad0dd30adc7e25ada8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.73
  53.0385 C4H5+ 1 53.0386 -1.56
  55.0543 C4H7+ 1 55.0542 1.57
  56.0132 C2H2NO+ 1 56.0131 1.25
  65.0385 C5H5+ 1 65.0386 -1.6
  66.0464 C5H6+ 1 66.0464 0.65
  67.054 C5H7+ 1 67.0542 -3.32
  77.0384 C6H5+ 1 77.0386 -1.74
  79.0541 C6H7+ 1 79.0542 -1.25
  80.0494 C5H6N+ 1 80.0495 -1.46
  81.0699 C6H9+ 1 81.0699 -0.31
  91.0541 C7H7+ 1 91.0542 -1.59
  95.049 C6H7O+ 1 95.0491 -1.76
  103.0542 C8H7+ 1 103.0542 -0.35
  105.0696 C8H9+ 1 105.0699 -3.07
  107.0492 C7H7O+ 1 107.0491 0.24
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0228 2232324.2 225
  53.0385 2606137.2 263
  55.0543 595471.4 60
  56.0132 429297.2 43
  65.0385 1663975.2 167
  66.0464 396257.7 40
  67.054 857946.7 86
  77.0384 9895079 999
  79.0541 5978177 603
  80.0494 454368.1 45
  81.0699 640004.4 64
  91.0541 2638234 266
  95.049 5342563.5 539
  103.0542 398379.9 40
  105.0696 935357.6 94
  107.0492 540301.8 54
//
