ACCESSION: MSBNK-Athens_Univ-AU245901
RECORD_TITLE: Allethrin; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 12.369 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$FOCUSED_ION: BASE_PEAK 303.1956
MS$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$SPLASH: splash10-0f79-0901000000-1c79086a2370f7a49eab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0531 C9H7+ 1 115.0542 -10.08
  117.0687 C9H9+ 1 117.0699 -9.92
  121.0996 C9H13+ 1 121.1012 -12.98
  123.1158 C9H15+ 1 123.1168 -8.38
  124.12 C8[13]CH15+ 1 124.1207 -5.66
  135.0795 C9H11O+ 1 135.0804 -7.2
  136.0825 C8[13]CH11O+ 1 136.0843 -13.52
  137.0953 C9H13O+ 1 137.0961 -6
  149.0949 C10H13O+ 1 149.0961 -8.04
  151.1106 C10H15O+ 1 151.1117 -7.45
  152.1138 C9[13]CH15O+ 1 152.1156 -12.28
  159.1153 C12H15+ 1 159.1168 -9.43
  163.1096 C11H15O+ 1 163.1117 -12.91
  167.1053 C10H15O2+ 1 167.1067 -8.06
  169.121 C10H17O2+ 1 169.1223 -7.66
  170.1243 C9[13]CH17O2+ 1 170.1262 -11.04
  185.1325 C14H17+ 1 185.1325 0.15
  199.1472 C15H19+ 1 199.1481 -4.66
  201.1269 C14H17O+ 1 201.1274 -2.69
  203.1421 C14H19O+ 1 203.143 -4.41
  215.1801 C16H23+ 1 215.1794 3.15
  239.1782 C18H23+ 1 239.1794 -5.27
  241.1939 C18H25+ 1 241.1951 -4.73
  243.1378 C16H19O2+ 1 243.138 -0.72
  257.1897 C18H25O+ 1 257.19 -1.22
  258.1929 C17[13]CH25O+ 1 258.1939 -3.81
  285.1841 C19H25O2+ 1 285.1849 -2.88
  286.1889 C18[13]CH25O2+ 1 286.1888 0.41
  303.1953 C19H27O3+ 1 303.1955 -0.4
  304.1991 C18[13]CH27O3+ 1 304.1994 -0.91
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  115.0531 1044 7
  117.0687 1640 10
  121.0996 1820 12
  123.1158 33492 224
  124.12 2748 18
  135.0795 148988 999
  136.0825 14480 97
  137.0953 2776 18
  149.0949 2356 15
  151.1106 60696 406
  152.1138 7060 47
  159.1153 780 5
  163.1096 1028 6
  167.1053 5096 34
  169.121 50448 338
  170.1243 6268 42
  185.1325 964 6
  199.1472 1276 8
  201.1269 832 5
  203.1421 1384 9
  215.1801 992 6
  239.1782 908 6
  241.1939 2456 16
  243.1378 976 6
  257.1897 8196 54
  258.1929 1364 9
  285.1841 5324 35
  286.1889 1344 9
  303.1953 30608 205
  304.1991 7804 52
//