ACCESSION: MSBNK-Eawag-EQ00321907
RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-004i-9100000000-1e88eca113a28cac1c2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.65
  53.0385 C4H5+ 1 53.0386 -1.34
  55.0541 C4H7+ 1 55.0542 -1.76
  65.0385 C5H5+ 1 65.0386 -1.71
  66.0463 C5H6+ 1 66.0464 -1.08
  67.0541 C5H7+ 1 67.0542 -2.18
  77.0384 C6H5+ 1 77.0386 -1.64
  79.0541 C6H7+ 1 79.0542 -1.64
  80.0494 C5H6N+ 1 80.0495 -0.88
  81.0698 C6H9+ 1 81.0699 -0.78
  91.0541 C7H7+ 1 91.0542 -1.84
  93.0574 C6H7N+ 1 93.0573 1.26
  93.0699 C7H9+ 1 93.0699 0.42
  94.0412 C6H6O+ 1 94.0413 -1.37
  95.049 C6H7O+ 1 95.0491 -1.92
  105.0696 C8H9+ 1 105.0699 -2.42
  107.0489 C7H7O+ 1 107.0491 -2.04
  108.0807 C7H10N+ 1 108.0808 -0.26
  135.0441 C8H7O2+ 1 135.0441 0.25
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0228 516902.2 59
  53.0385 2047227.8 236
  55.0541 1034716.9 119
  65.0385 965756.4 111
  66.0463 218258.8 25
  67.0541 1603868.5 185
  77.0384 7374727.5 852
  79.0541 8643586 999
  80.0494 479726.8 55
  81.0698 2008736.4 232
  91.0541 4105591 474
  93.0574 314535.4 36
  93.0699 530475.8 61
  94.0412 271195.4 31
  95.049 4588367 530
  105.0696 1555956.5 179
  107.0489 3757263.8 434
  108.0807 282450.1 32
  135.0441 333784.6 38
//
