ACCESSION: MSBNK-Eawag-EQ00321607
RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-004i-9000000000-f2ef26c878c5789cb413
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0153 C4H2+ 1 50.0151 3.6
  51.0229 C4H3+ 1 51.0229 -0.68
  53.0386 C4H5+ 1 53.0386 -0.19
  55.0178 C3H3O+ 1 55.0178 -0.29
  55.0542 C4H7+ 1 55.0542 -0.09
  65.0385 C5H5+ 1 65.0386 -0.89
  67.0542 C5H7+ 1 67.0542 -0.93
  69.07 C5H9+ 1 69.0699 2.36
  77.0385 C6H5+ 1 77.0386 -0.75
  78.0464 C6H6+ 1 78.0464 -0.03
  79.0542 C6H7+ 1 79.0542 -0.96
  81.0698 C6H9+ 1 81.0699 -0.5
  91.0542 C7H7+ 1 91.0542 0.25
  93.0698 C7H9+ 1 93.0699 -0.65
  94.0412 C6H6O+ 1 94.0413 -1.04
  95.0491 C6H7O+ 1 95.0491 -0.72
  103.0541 C8H7+ 1 103.0542 -0.87
  115.054 C9H7+ 1 115.0542 -1.8
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0153 351180.1 28
  51.0229 4310414 353
  53.0386 1406639.1 115
  55.0178 468961.1 38
  55.0542 1026835 84
  65.0385 1793030.2 147
  67.0542 1127165.8 92
  69.07 313942.1 25
  77.0385 12172939 999
  78.0464 292829 24
  79.0542 7810012.5 640
  81.0698 1547326.2 126
  91.0542 888981 72
  93.0698 463756.6 38
  94.0412 317206.1 26
  95.0491 7043252 578
  103.0541 2628693.2 215
  115.054 624384.7 51
//
