ACCESSION: MSBNK-UFZ-WANA246013D9F1PH
RECORD_TITLE: Allethrin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00dj-2900000000-3f9726a3f0f1abf31c6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.07 C5H9+ 1 69.0699 2.46
  79.0544 C6H7+ 1 79.0542 1.61
  81.07 C6H9+ 1 81.0699 1.33
  83.0493 C5H7O+ 1 83.0491 2.26
  91.0544 C7H7+ 1 91.0542 2.21
  93.0701 C7H9+ 1 93.0699 2.15
  95.0857 C7H11+ 1 95.0855 1.35
  105.07 C8H9+ 1 105.0699 1.03
  107.0857 C8H11+ 1 107.0855 1.42
  109.065 C7H9O+ 1 109.0648 1.75
  109.1016 C8H13+ 1 109.1012 3.77
  119.0858 C9H11+ 1 119.0855 2.36
  121.065 C8H9O+ 1 121.0648 1.95
  121.1014 C9H13+ 1 121.1012 1.75
  123.117 C9H15+ 1 123.1168 1.71
  125.0595 C7H9O2+ 1 125.0597 -1.42
  131.0853 C10H11+ 1 131.0855 -1.6
  133.1015 C10H13+ 1 133.1012 2.32
  135.0807 C9H11O+ 1 135.0804 1.56
  137.0964 C9H13O+ 1 137.0961 1.97
  139.1119 C9H15O+ 1 139.1117 1.49
  143.0862 C11H11+ 1 143.0855 4.99
  147.117 C11H15+ 1 147.1168 1.42
  149.0963 C10H13O+ 1 149.0961 1.45
  157.1007 C12H13+ 1 157.1012 -3.02
  159.1168 C12H15+ 1 159.1168 -0.02
  161.0962 C11H13O+ 1 161.0961 0.88
  161.1332 C12H17+ 1 161.1325 4.42
  167.1074 C10H15O2+ 1 167.1067 4.53
  173.132 C13H17+ 1 173.1325 -2.76
  175.1118 C12H15O+ 1 175.1117 0.47
  203.1427 C14H19O+ 1 203.143 -1.89
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  69.07 1514 49
  79.0544 5635.7 183
  81.07 7579.6 246
  83.0493 1528.6 49
  91.0544 2414.6 78
  93.0701 8675.1 282
  95.0857 5771 187
  105.07 3038.1 98
  107.0857 7438.6 242
  109.065 5565.4 181
  109.1016 2623 85
  119.0858 1514.6 49
  121.065 6784.2 220
  121.1014 30689.7 999
  123.117 7732.3 251
  125.0595 1570.8 51
  131.0853 1540.7 50
  133.1015 1239.8 40
  135.0807 7136.9 232
  137.0964 8203.7 267
  139.1119 4671.7 152
  143.0862 1358.6 44
  147.117 1123.9 36
  149.0963 20084.9 653
  157.1007 1186 38
  159.1168 1447.1 47
  161.0962 1607.8 52
  161.1332 1461.7 47
  167.1074 1028.2 33
  173.132 2051.6 66
  175.1118 1389.8 45
  203.1427 1759.9 57
//