ACCESSION: MSBNK-UFZ-WANA2460155BE0PH
RECORD_TITLE: Allethrin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Allethrin
CH$NAME: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₆O₃
CH$EXACT_MASS: 302.188194692
CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C
CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3
CH$LINK: CAS 584-79-2
CH$LINK: CHEBI 34572
CH$LINK: KEGG D07530
CH$LINK: PUBCHEM CID:11442
CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10958
CH$LINK: COMPTOX DTXSID8035180

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.618 min

MS$FOCUSED_ION: BASE_PEAK 255.1747
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1854251.75
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 3.11.2

PK$SPLASH: splash10-05fr-3900000000-fb1181d1d8d914261f74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.07 C5H9+ 1 69.0699 2.35
  79.0543 C6H7+ 1 79.0542 1.52
  81.07 C6H9+ 1 81.0699 1.8
  91.0544 C7H7+ 1 91.0542 1.79
  93.0702 C7H9+ 1 93.0699 3.13
  95.0857 C7H11+ 1 95.0855 1.43
  105.0699 C8H9+ 1 105.0699 0.52
  107.0857 C8H11+ 1 107.0855 1.21
  109.065 C7H9O+ 1 109.0648 1.96
  109.1009 C8H13+ 1 109.1012 -2.18
  119.0858 C9H11+ 1 119.0855 2.1
  121.065 C8H9O+ 1 121.0648 2.01
  121.1014 C9H13+ 1 121.1012 1.75
  123.117 C9H15+ 1 123.1168 1.4
  131.0854 C10H11+ 1 131.0855 -1.14
  133.1017 C10H13+ 1 133.1012 3.92
  135.0806 C9H11O+ 1 135.0804 0.88
  137.0963 C9H13O+ 1 137.0961 1.19
  139.1116 C9H15O+ 1 139.1117 -1.36
  145.1013 C11H13+ 1 145.1012 1.02
  149.0962 C10H13O+ 1 149.0961 0.94
  157.1016 C12H13+ 1 157.1012 2.62
  201.1278 C14H17O+ 1 201.1274 2.24
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  69.07 1798.7 90
  79.0543 5295.1 267
  81.07 7558 381
  91.0544 3325.6 167
  93.0702 7077.9 357
  95.0857 4864.1 245
  105.0699 5120.4 258
  107.0857 6156.1 310
  109.065 5777 291
  109.1009 1087.1 54
  119.0858 2235.6 112
  121.065 6774.3 341
  121.1014 19797.5 999
  123.117 3449.9 174
  131.0854 1513.2 76
  133.1017 1202 60
  135.0806 2800.5 141
  137.0963 2973.4 150
  139.1116 1728.9 87
  145.1013 1313.6 66
  149.0962 6903.5 348
  157.1016 1295.4 65
  201.1278 1073.7 54
//