ACCESSION: MSBNK-Eawag-EQ00321905
RECORD_TITLE: Tetramethrin; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-08fr-3900000000-94f00674ea271a84928b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.25
  67.0543 C5H7+ 1 67.0542 0.55
  69.0699 C5H9+ 1 69.0699 0.82
  77.0384 C6H5+ 1 77.0386 -2.04
  79.0541 C6H7+ 1 79.0542 -1.93
  80.0495 C5H6N+ 1 80.0495 0.07
  81.0698 C6H9+ 1 81.0699 -1.15
  91.054 C7H7+ 1 91.0542 -2.26
  93.0697 C7H9+ 1 93.0699 -1.72
  95.0854 C7H11+ 1 95.0855 -1.04
  105.0697 C8H9+ 1 105.0699 -2.05
  107.049 C7H7O+ 1 107.0491 -1.76
  107.0854 C8H11+ 1 107.0855 -0.98
  108.0804 C7H10N+ 1 108.0808 -3.22
  119.085 C9H11+ 1 119.0855 -4.3
  120.0807 C8H10N+ 1 120.0808 -0.38
  120.0928 C9H12+ 1 120.0934 -4.59
  121.101 C9H13+ 1 121.1012 -1.86
  135.0439 C8H7O2+ 1 135.0441 -1.45
  135.1165 C10H15+ 1 135.1168 -2.59
  136.0394 C7H6NO2+ 1 136.0393 0.41
  136.0757 C8H10NO+ 1 136.0757 0.01
  163.111 C11H15O+ 1 163.1117 -4.3
  164.0703 C9H10NO2+ 1 164.0706 -1.95
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0542 593857.4 33
  67.0543 484036.8 27
  69.0699 291957.1 16
  77.0384 1146926.2 65
  79.0541 3330047.8 189
  80.0495 305349.8 17
  81.0698 2296693.2 130
  91.054 2106067 119
  93.0697 4366525 247
  95.0854 390395 22
  105.0697 1097817 62
  107.049 9087466 515
  107.0854 3296614.2 187
  108.0804 897571.2 50
  119.085 1197431.6 67
  120.0807 546438.8 31
  120.0928 319283.5 18
  121.101 1609389.2 91
  135.0439 4551415 258
  135.1165 2634475 149
  136.0394 549807.9 31
  136.0757 457077.1 25
  163.111 315081.8 17
  164.0703 17599266 999
//
