ACCESSION: MSBNK-Eawag-EQ00321906
RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0a6r-7900000000-735b90873581789eceba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.89
  55.0541 C4H7+ 1 55.0542 -1.48
  67.0541 C5H7+ 1 67.0542 -1.38
  77.0385 C6H5+ 1 77.0386 -1.05
  79.0541 C6H7+ 1 79.0542 -1.54
  80.0492 C5H6N+ 1 80.0495 -3.84
  81.0698 C6H9+ 1 81.0699 -0.87
  91.0541 C7H7+ 1 91.0542 -1.34
  93.0697 C7H9+ 1 93.0699 -1.8
  95.049 C6H7O+ 1 95.0491 -1.52
  95.0853 C7H11+ 1 95.0855 -2.57
  105.0697 C8H9+ 1 105.0699 -2.05
  107.049 C7H7O+ 1 107.0491 -1.69
  107.0853 C8H11+ 1 107.0855 -1.77
  108.0807 C7H10N+ 1 108.0808 -0.47
  119.0854 C9H11+ 1 119.0855 -1.29
  120.0934 C9H12+ 1 120.0934 0.74
  135.0438 C8H7O2+ 1 135.0441 -1.79
  135.1167 C10H15+ 1 135.1168 -1.01
  136.039 C7H6NO2+ 1 136.0393 -2.17
  136.0759 C8H10NO+ 1 136.0757 1.81
  164.0703 C9H10NO2+ 1 164.0706 -1.95
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0386 866056.1 66
  55.0541 757030.8 58
  67.0541 1184913.5 90
  77.0385 3344127.5 256
  79.0541 8254985 632
  80.0492 739269.2 56
  81.0698 3663733 280
  91.0541 4090639.5 313
  93.0697 3683598.5 282
  95.049 1936400.9 148
  95.0853 188831.9 14
  105.0697 2171589 166
  107.049 13037141 999
  107.0853 2084471 159
  108.0807 1419682.6 108
  119.0854 1138028.9 87
  120.0934 385952.6 29
  135.0438 3495154.2 267
  135.1167 742094.4 56
  136.039 813637.2 62
  136.0759 379408.9 29
  164.0703 7509906.5 575
//
