ACCESSION: MSBNK-Athens_Univ-AU245902
RECORD_TITLE: Allethrin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2459

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$EXACT_MASS: 302.1881947
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.379 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 303.1954
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000i-0900000000-c861fd182e2b14af7ce1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0534 C9H7+ 1 115.0542 -7.24
  116.0593 C8[13]CH7+ 1 116.0581 10.24
  117.0688 C9H9+ 1 117.0699 -8.9
  121.0999 C9H13+ 1 121.1012 -10.78
  123.1158 C9H15+ 1 123.1168 -8.18
  124.1191 C8[13]CH15+ 1 124.1207 -13.52
  133.0996 C10H13+ 1 133.1012 -11.82
  135.0795 C9H11O+ 1 135.0804 -7.33
  136.0829 C8[13]CH11O+ 1 136.0843 -10.82
  137.0944 C9H13O+ 1 137.0961 -12.67
  139.1112 C9H15O+ 1 139.1117 -3.99
  147.116 C11H15+ 1 147.1168 -5.39
  149.0955 C10H13O+ 1 149.0961 -3.86
  151.1104 C10H15O+ 1 151.1117 -9.16
  152.1138 C9[13]CH15O+ 1 152.1156 -12.26
  167.1047 C10H15O2+ 1 167.1067 -11.81
  169.1209 C10H17O2+ 1 169.1223 -8.25
  170.1248 C9[13]CH17O2+ 1 170.1262 -8.4
  173.1297 C13H17+ 1 173.1325 -16.29
  201.1256 C14H17O+ 1 201.1274 -8.83
  215.1412 C15H19O+ 1 215.143 -8.65
  257.1875 C18H25O+ 1 257.19 -9.88
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  115.0534 4832 44
  116.0593 692 6
  117.0688 4168 38
  121.0999 2552 23
  123.1158 40088 367
  124.1191 5160 47
  133.0996 748 6
  135.0795 108952 999
  136.0829 10724 98
  137.0944 1148 10
  139.1112 716 6
  147.116 548 5
  149.0955 2632 24
  151.1104 18168 166
  152.1138 1948 17
  167.1047 824 7
  169.1209 6668 61
  170.1248 872 7
  173.1297 572 5
  201.1256 824 7
  215.1412 680 6
  257.1875 956 8
//