ACCESSION: MSBNK-Eawag-EQ00321601
RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-0fsi-0900000000-05a3c8814f1ca2e2b742
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0855 C6H11+ 1 83.0855 0.04
  105.0698 C8H9+ 1 105.0699 -1.04
  113.0596 C6H9O2+ 1 113.0597 -1.03
  121.1009 C9H13+ 1 121.1012 -2.55
  123.1167 C9H15+ 1 123.1168 -1.24
  133.0646 C9H9O+ 1 133.0648 -1.49
  151.1115 C10H15O+ 1 151.1117 -1.4
  169.122 C10H17O2+ 1 169.1223 -1.77
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  83.0855 334212 13
  105.0698 3944923.8 153
  113.0596 427728.4 16
  121.1009 614189.5 23
  123.1167 12161723 474
  133.0646 25608094 999
  151.1115 13798825 538
  169.122 18505184 721
//
