ACCESSION: MSBNK-Eawag-EQ00321603
RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0ab9-3900000000-beb33ba12fd86f3ee4f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.49
  55.0542 C4H7+ 1 55.0542 0.12
  57.0698 C4H9+ 1 57.0699 -1.53
  67.0543 C5H7+ 1 67.0542 0.89
  69.0698 C5H9+ 1 69.0699 -0.4
  77.0386 C6H5+ 1 77.0386 0.53
  79.0542 C6H7+ 1 79.0542 -0.67
  81.0698 C6H9+ 1 81.0699 -0.5
  83.0854 C6H11+ 1 83.0855 -1.7
  95.0492 C6H7O+ 1 95.0491 0.57
  95.0856 C7H11+ 1 95.0855 0.88
  103.0541 C8H7+ 1 103.0542 -0.79
  105.0698 C8H9+ 1 105.0699 -0.67
  107.0856 C8H11+ 1 107.0855 0.66
  109.0648 C7H9O+ 1 109.0648 0.42
  109.1009 C8H13+ 1 109.1012 -2.52
  115.0543 C9H7+ 1 115.0542 0.25
  121.1012 C9H13+ 1 121.1012 0.41
  123.1168 C9H15+ 1 123.1168 -0.55
  133.0647 C9H9O+ 1 133.0648 -0.46
  151.1115 C10H15O+ 1 151.1117 -1.4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.0178 2093916.6 96
  55.0542 337231.5 15
  57.0698 535643.5 24
  67.0543 470739.5 21
  69.0698 1620485.8 74
  77.0386 760153.3 34
  79.0542 5337693 245
  81.0698 3530170.8 162
  83.0854 507342.1 23
  95.0492 682471.9 31
  95.0856 647867.9 29
  103.0541 3172056 145
  105.0698 21713690 999
  107.0856 242479.6 11
  109.0648 601454.6 27
  109.1009 368037.2 16
  115.0543 1017981.4 46
  121.1012 673319.6 30
  123.1168 12032646 553
  133.0647 5814007 267
  151.1115 1026646.7 47
//
