ACCESSION: MSBNK-Eawag-EQ293203
RECORD_TITLE: Imiprothrin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2932

CH$NAME: Imiprothrin
CH$NAME: (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₂N₂O₄
CH$EXACT_MASS: 318.15796
CH$SMILES: O=C(OCN1C(=O)CN(C1=O)CC#C)C2C(\C=C(/C)C)C2(C)C
CH$IUPAC: InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3
CH$LINK: CAS 72963-72-5
CH$LINK: KEGG D01889
CH$LINK: PUBCHEM CID:123622
CH$LINK: INCHIKEY VPRAQYXPZIFIOH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 110211
CH$LINK: COMPTOX DTXSID8034669

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 341.1472
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-00e9-5900000000-b2d08f55c9670bb24853
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 3.56
  53.0386 C4H5+ 1 53.0386 1.38
  55.0179 C3H3O+ 1 55.0178 1.62
  55.0544 C4H7+ 1 55.0542 2.42
  56.0132 C2H2NO+ 1 56.0131 1.6
  57.07 C4H9+ 1 57.0699 1.63
  59.0492 C3H7O+ 1 59.0491 0.99
  65.0386 C5H5+ 1 65.0386 0.36
  67.0543 C5H7+ 1 67.0542 0.5
  68.0495 C4H6N+ 1 68.0495 0.51
  69.0335 C4H5O+ 1 69.0335 0.27
  69.0699 C5H9+ 1 69.0699 0.34
  79.0543 C6H7+ 1 79.0542 0.55
  80.0495 C5H6N+ 1 80.0495 0.55
  81.0699 C6H9+ 1 81.0699 0.41
  82.0286 C4H4NO+ 1 82.0287 -1.22
  83.0492 C5H7O+ 1 83.0491 0.47
  83.0856 C6H11+ 1 83.0855 1
  91.0542 C7H7+ 1 91.0542 -0.29
  93.0699 C7H9+ 1 93.0699 0.25
  94.0288 C5H4NO+ 1 94.0287 0.42
  95.0491 C6H7O+ 1 95.0491 -0.12
  95.0855 C7H11+ 1 95.0855 0.24
  96.0443 C5H6NO+ 1 96.0444 -0.94
  105.0699 C8H9+ 1 105.0699 0.03
  107.0855 C8H11+ 1 107.0855 0.12
  108.0934 C8H12+ 1 108.0934 0.63
  109.0648 C7H9O+ 1 109.0648 0.08
  109.1012 C8H13+ 1 109.1012 0.21
  110.0726 C7H10O+ 1 110.0726 0.03
  111.0553 C5H7N2O+ 1 111.0553 -0.35
  113.0597 C6H9O2+ 1 113.0597 0.12
  114.063 CH10N2O4+ 1 114.0635 -4.28
  117.0699 C9H9+ 1 117.0699 -0.14
  119.0604 C7H7N2+ 1 119.0604 0.13
  119.0857 C9H11+ 1 119.0855 1.54
  120.0933 C9H12+ 1 120.0934 -0.43
  121.0648 C8H9O+ 1 121.0648 -0.01
  121.1012 C9H13+ 1 121.1012 0.27
  123.0553 C6H7N2O+ 1 123.0553 -0.24
  123.0804 C8H11O+ 1 123.0804 -0.42
  123.1168 C9H15+ 1 123.1168 -0.22
  124.0757 C7H10NO+ 1 124.0757 0.08
  127.0753 C7H11O2+ 1 127.0754 -0.28
  130.0775 C10H10+ 1 130.0777 -1.24
  131.0705 C6H11O3+ 1 131.0703 1.44
  131.0857 C10H11+ 1 131.0855 1.32
  133.1012 C10H13+ 1 133.1012 0.55
  135.0805 C9H11O+ 1 135.0804 0.21
  135.1168 C10H15+ 1 135.1168 -0.13
  136.0887 C9H12O+ 1 136.0883 2.82
  137.0963 C9H13O+ 1 137.0961 1.3
  137.1326 C10H17+ 1 137.1325 0.9
  139.0502 C6H7N2O2+ 1 139.0502 0.12
  143.0858 C11H11+ 1 143.0855 2.19
  145.1012 C11H13+ 1 145.1012 0.5
  147.0804 C10H11O+ 1 147.0804 -0.55
  151.1118 C10H15O+ 1 151.1117 0.52
  163.1117 C11H15O+ 1 163.1117 -0.01
  169.0607 C7H9N2O3+ 1 169.0608 -0.46
  236.0323 C12H4N4O2+ 1 236.0329 -2.57
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  53.0024 7561 2
  53.0386 13653.2 3
  55.0179 66204 17
  55.0544 14040.2 3
  56.0132 54785.4 14
  57.07 163850.8 43
  59.0492 113008.3 30
  65.0386 13596.8 3
  67.0543 520606.1 139
  68.0495 127149 33
  69.0335 209356.5 55
  69.0699 170356.5 45
  79.0543 250151 66
  80.0495 293600.5 78
  81.0699 3662173.6 978
  82.0286 7403.7 1
  83.0492 37071.2 9
  83.0856 29980.7 8
  91.0542 156037.8 41
  93.0699 595182.5 159
  94.0288 39828 10
  95.0491 180710.7 48
  95.0855 733686.2 196
  96.0443 60696.2 16
  105.0699 250069.7 66
  107.0855 807074.6 215
  108.0934 27118.6 7
  109.0648 491841.1 131
  109.1012 271868.3 72
  110.0726 7749 2
  111.0553 140305.3 37
  113.0597 354084.5 94
  114.063 220434.6 58
  117.0699 31953.2 8
  119.0604 9124.1 2
  119.0857 82659 22
  120.0933 9786.3 2
  121.0648 128891.3 34
  121.1012 977465.7 261
  123.0553 529923.8 141
  123.0804 201685.2 53
  123.1168 3737940.5 999
  124.0757 12589.2 3
  127.0753 44520.1 11
  130.0775 47875 12
  131.0705 7353.7 1
  131.0857 13537.2 3
  133.1012 145813.8 38
  135.0805 209075.9 55
  135.1168 1879718.4 502
  136.0887 13745.3 3
  137.0963 12316 3
  137.1326 10195.5 2
  139.0502 263225.1 70
  143.0858 9537.6 2
  145.1012 260457.5 69
  147.0804 31230.2 8
  151.1118 399364.7 106
  163.1117 1031415.6 275
  169.0607 11111.1 2
  236.0323 12723.6 3
//