ACCESSION: MSBNK-Eawag-EQ00321606
RECORD_TITLE: Prallethrin; 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 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 90 % (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$SPLASH: splash10-004i-9200000000-67047b91be6b9a0aa803
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.53
  53.0385 C4H5+ 1 53.0386 -0.7
  55.0178 C3H3O+ 1 55.0178 -0.36
  55.0542 C4H7+ 1 55.0542 -0.37
  57.0699 C4H9+ 1 57.0699 0.74
  59.0492 C3H7O+ 1 59.0491 1.17
  65.0386 C5H5+ 1 65.0386 -0.31
  67.0542 C5H7+ 1 67.0542 -0.59
  69.0698 C5H9+ 1 69.0699 -1.06
  77.0385 C6H5+ 1 77.0386 -0.65
  79.0542 C6H7+ 1 79.0542 -0.67
  81.0698 C6H9+ 1 81.0699 -0.5
  91.0544 C7H7+ 1 91.0542 1.84
  94.0414 C6H6O+ 1 94.0413 0.9
  95.0491 C6H7O+ 1 95.0491 -0.8
  103.0541 C8H7+ 1 103.0542 -0.94
  105.0698 C8H9+ 1 105.0699 -1.18
  115.0542 C9H7+ 1 115.0542 -0.08
  123.117 C9H15+ 1 123.1168 1.31
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0229 975851.2 68
  53.0385 993245.6 69
  55.0178 1203892.5 84
  55.0542 1172420.8 81
  57.0699 491517.4 34
  59.0492 617467.1 43
  65.0386 1039615.8 72
  67.0542 1905551.2 133
  69.0698 972399.1 67
  77.0385 8671481 606
  79.0542 14290941 999
  81.0698 4871663.5 340
  91.0544 1000460.4 69
  94.0414 322959.8 22
  95.0491 5619862 392
  103.0541 6318534.5 441
  105.0698 3690754.2 258
  115.0542 970558.9 67
  123.117 276169.8 19
//
