ACCESSION: MSBNK-UFZ-WANA246011C9CFPH
RECORD_TITLE: Allethrin; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-00ds-1900000000-6413716a173d7378b354
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -1.18
  79.0543 C6H7+ 1 79.0542 1.52
  81.07 C6H9+ 1 81.0699 1.43
  83.0492 C5H7O+ 1 83.0491 1.16
  93.0701 C7H9+ 1 93.0699 2.39
  95.0856 C7H11+ 1 95.0855 1.19
  107.0857 C8H11+ 1 107.0855 1.99
  109.0649 C7H9O+ 1 109.0648 0.91
  109.1014 C8H13+ 1 109.1012 1.81
  121.0651 C8H9O+ 1 121.0648 2.2
  121.1014 C9H13+ 1 121.1012 1.81
  123.1171 C9H15+ 1 123.1168 1.96
  125.0594 C7H9O2+ 1 125.0597 -2.7
  135.0807 C9H11O+ 1 135.0804 1.9
  137.0963 C9H13O+ 1 137.0961 1.53
  139.1121 C9H15O+ 1 139.1117 2.37
  143.0857 C11H11+ 1 143.0855 0.93
  145.1014 C11H13+ 1 145.1012 1.23
  147.1168 C11H15+ 1 147.1168 -0.03
  149.0963 C10H13O+ 1 149.0961 1.56
  157.1013 C12H13+ 1 157.1012 0.67
  159.1166 C12H15+ 1 159.1168 -1.46
  161.0963 C11H13O+ 1 161.0961 1.25
  161.1325 C12H17+ 1 161.1325 0.25
  163.1115 C11H15O+ 1 163.1117 -1.48
  167.1068 C10H15O2+ 1 167.1067 0.88
  173.1325 C13H17+ 1 173.1325 0.24
  201.1276 C14H17O+ 1 201.1274 0.95
  203.1434 C14H19O+ 1 203.143 1.57
  215.144 C15H19O+ 1 215.143 4.52
  257.1901 C18H25O+ 1 257.19 0.52
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  69.0698 1845.9 45
  79.0543 4578.2 111
  81.07 6729.6 164
  83.0492 1221.5 29
  93.0701 8603.2 209
  95.0856 3850.2 93
  107.0857 9222.6 225
  109.0649 2778.1 67
  109.1014 3345.3 81
  121.0651 4455.5 108
  121.1014 40947.3 999
  123.1171 14548 354
  125.0594 2295.4 56
  135.0807 15336.1 374
  137.0963 13781.1 336
  139.1121 10344.7 252
  143.0857 1280.7 31
  145.1014 1332 32
  147.1168 1928.7 47
  149.0963 34320.8 837
  157.1013 1645.5 40
  159.1166 1465.5 35
  161.0963 1727.7 42
  161.1325 1410.2 34
  163.1115 1430.8 34
  167.1068 5367.9 130
  173.1325 2107.6 51
  201.1276 3095.3 75
  203.1434 4991.2 121
  215.144 2433.5 59
  257.1901 1456.4 35
//