ACCESSION: MSBNK-Eawag-EQ00321605
RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-056r-9400000000-eccddad49ad65801897b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 3.19
  55.0178 C3H3O+ 1 55.0178 -0.15
  55.0541 C4H7+ 1 55.0542 -2.38
  57.07 C4H9+ 1 57.0699 1.88
  59.0491 C3H7O+ 1 59.0491 0.07
  67.0542 C5H7+ 1 67.0542 -0.81
  69.0698 C5H9+ 1 69.0699 -0.51
  77.0385 C6H5+ 1 77.0386 -0.95
  79.0542 C6H7+ 1 79.0542 -0.67
  81.0698 C6H9+ 1 81.0699 -0.59
  91.0542 C7H7+ 1 91.0542 0.08
  93.07 C7H9+ 1 93.0699 0.99
  95.0491 C6H7O+ 1 95.0491 -0.15
  95.0856 C7H11+ 1 95.0855 1.2
  103.0541 C8H7+ 1 103.0542 -0.94
  105.0698 C8H9+ 1 105.0699 -0.82
  109.0646 C7H9O+ 1 109.0648 -2.03
  121.1011 C9H13+ 1 121.1012 -0.22
  123.1168 C9H15+ 1 123.1168 -0.31
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0387 423380.3 34
  55.0178 1550705.1 125
  55.0541 639142.8 51
  57.07 536258.6 43
  59.0491 488685.9 39
  67.0542 1647757.1 133
  69.0698 958727.9 77
  77.0385 4510770 365
  79.0542 12313368 999
  81.0698 5264595.5 427
  91.0542 565352.2 45
  93.07 224805.7 18
  95.0491 3076579.2 249
  95.0856 1068845.5 86
  103.0541 6633315 538
  105.0698 7331091.5 594
  109.0646 293498.7 23
  121.1011 332584.9 26
  123.1168 1341199.9 108
//
