ACCESSION: MSBNK-Eawag-EQ00321608
RECORD_TITLE: Prallethrin; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0fb9-9000000000-c18cd886ff564246089e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.66
  51.0229 C4H3+ 1 51.0229 -0.53
  53.0385 C4H5+ 1 53.0386 -0.55
  55.0178 C3H3O+ 1 55.0178 -0.84
  55.0543 C4H7+ 1 55.0542 1.09
  59.0493 C3H7O+ 1 59.0491 2.33
  63.023 C5H3+ 1 63.0229 1.15
  65.0385 C5H5+ 1 65.0386 -0.89
  66.0463 C5H6+ 1 66.0464 -1.43
  67.0543 C5H7+ 1 67.0542 1.8
  77.0385 C6H5+ 1 77.0386 -0.56
  79.0542 C6H7+ 1 79.0542 -0.38
  81.0698 C6H9+ 1 81.0699 -0.59
  91.0539 C7H7+ 1 91.0542 -3.19
  95.0491 C6H7O+ 1 95.0491 -0.55
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.015 814072.7 109
  51.0229 7181268 963
  53.0385 1212063.5 162
  55.0178 155716 20
  55.0543 393883.9 52
  59.0493 285721.9 38
  63.023 258346.4 34
  65.0385 1434014.5 192
  66.0463 247911 33
  67.0543 375328.8 50
  77.0385 7442940 999
  79.0542 2190535.8 294
  81.0698 379570.7 50
  91.0539 633318.9 85
  95.0491 4369227 586
//