ACCESSION: MSBNK-Eawag-EQ00321604
RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a6r-9800000000-cbd0ad9c4061a52d1c5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.27
  57.0699 C4H9+ 1 57.0699 0.41
  59.0491 C3H7O+ 1 59.0491 -1.23
  67.0542 C5H7+ 1 67.0542 0.33
  69.0699 C5H9+ 1 69.0699 0.38
  77.0386 C6H5+ 1 77.0386 -0.26
  79.0542 C6H7+ 1 79.0542 -0.29
  81.0699 C6H9+ 1 81.0699 -0.02
  83.0854 C6H11+ 1 83.0855 -1.33
  91.0542 C7H7+ 1 91.0542 -0.5
  93.0698 C7H9+ 1 93.0699 -0.49
  95.0491 C6H7O+ 1 95.0491 -0.23
  95.0855 C7H11+ 1 95.0855 -0.48
  103.0542 C8H7+ 1 103.0542 -0.05
  105.0698 C8H9+ 1 105.0699 -0.46
  109.0649 C7H9O+ 1 109.0648 0.63
  109.1013 C8H13+ 1 109.1012 1.46
  115.054 C9H7+ 1 115.0542 -1.73
  123.1168 C9H15+ 1 123.1168 -0.62
  133.0649 C9H9O+ 1 133.0648 0.46
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0179 1870101.9 120
  57.0699 767358.1 49
  59.0491 648991.6 41
  67.0542 1563792 100
  69.0699 1619154.5 104
  77.0386 2757913.5 177
  79.0542 10662880 686
  81.0699 6298444.5 405
  83.0854 258853.2 16
  91.0542 648167.3 41
  93.0698 156506.2 10
  95.0491 2223157.8 143
  95.0855 1138822.5 73
  103.0542 6303477 405
  105.0698 15525962 999
  109.0649 581984.8 37
  109.1013 286226.4 18
  115.054 825657.1 53
  123.1168 5416518 348
  133.0649 1584445.6 101
//
