ACCESSION: MSBNK-Eawag-EQ00321602
RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 30%; 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 3216
CH$NAME: Prallethrin
CH$NAME: (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H24O3
CH$EXACT_MASS: 300.1725446
CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C
CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3
CH$LINK: CAS 23031-36-9
CH$LINK: CHEBI 39391
CH$LINK: KEGG C18510
CH$LINK: PUBCHEM CID:9839306
CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8015024
AC$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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-328
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 12.520 min
MS$FOCUSED_ION: BASE_PEAK 301.1796
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1798
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$SPLASH: splash10-05ai-0900000000-f0e1c3795b6c5bfc70cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.77
  57.0699 C4H9+ 1 57.0699 0.27
  69.0698 C5H9+ 1 69.0699 -0.51
  79.0542 C6H7+ 1 79.0542 -0.77
  81.0697 C6H9+ 1 81.0699 -1.91
  83.0854 C6H11+ 1 83.0855 -1.61
  103.054 C8H7+ 1 103.0542 -2.05
  105.0698 C8H9+ 1 105.0699 -1.04
  109.0649 C7H9O+ 1 109.0648 1.26
  109.1013 C8H13+ 1 109.1012 1.11
  113.0597 C6H9O2+ 1 113.0597 0.32
  115.0543 C9H7+ 1 115.0542 0.25
  121.1012 C9H13+ 1 121.1012 0.6
  123.1167 C9H15+ 1 123.1168 -1.11
  133.0646 C9H9O+ 1 133.0648 -1.15
  149.0959 C10H13O+ 1 149.0961 -0.98
  151.1115 C10H15O+ 1 151.1117 -1.7
  169.122 C10H17O2+ 1 169.1223 -1.59
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0178 1516037.9 71
  57.0699 375983.2 17
  69.0698 1857206.4 87
  79.0542 1260660.6 59
  81.0697 947735.1 44
  83.0854 626573.9 29
  103.054 673710.8 31
  105.0698 20577718 966
  109.0649 439829.2 20
  109.1013 397618.2 18
  113.0597 915203.2 43
  115.0543 736853.9 34
  121.1012 1291408 60
  123.1167 19074080 896
  133.0646 21260864 999
  149.0959 503530.3 23
  151.1115 5231311 245
  169.122 2679822.5 125
//
