ACCESSION: MSBNK-Eawag-EQ00321901
RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-01p9-0696000000-ea5157b88a969feb26a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.1008 C9H13+ 1 121.1012 -3.37
  135.1166 C10H15+ 1 135.1168 -1.69
  137.1319 C10H17+ 1 137.1325 -4.37
  163.1116 C11H15O+ 1 163.1117 -1.03
  164.0702 C9H10NO2+ 1 164.0706 -2.32
  206.117 C12H16NO2+ 1 206.1176 -2.6
  272.1638 C17H22NO2+ 1 272.1645 -2.57
  286.1797 C18H24NO2+ 1 286.1802 -1.56
  314.1747 C19H24NO3+ 1 314.1751 -1.33
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  121.1008 617252.1 24
  135.1166 6862957 277
  137.1319 678893.9 27
  163.1116 4043770.2 163
  164.0702 7908450 319
  206.117 292312.9 11
  272.1638 2452798.5 99
  286.1797 24692146 999
  314.1747 18487244 747
//
