ACCESSION: MSBNK-Eawag-EQ293205
RECORD_TITLE: Imiprothrin; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-001i-9500000000-94e89e6779659db9500c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.81
53.0387 C4H5+ 1 53.0386 2.7
54.034 C3H4N+ 1 54.0338 2.49
55.018 C3H3O+ 1 55.0178 2.52
55.0543 C4H7+ 1 55.0542 2.24
56.0132 C2H2NO+ 1 56.0131 1.96
57.07 C4H9+ 1 57.0699 1.46
59.0492 C3H7O+ 1 59.0491 0.49
65.0387 C5H5+ 1 65.0386 1.28
66.0465 C5H6+ 1 66.0464 2.1
67.0417 C4H5N+ 1 67.0417 1.33
67.0543 C5H7+ 1 67.0542 0.8
68.0495 C4H6N+ 1 68.0495 0.65
69.0336 C4H5O+ 1 69.0335 0.85
69.0699 C5H9+ 1 69.0699 0.48
77.0386 C6H5+ 1 77.0386 -0.35
79.0543 C6H7+ 1 79.0542 0.8
80.0495 C5H6N+ 1 80.0495 0.68
81.0699 C6H9+ 1 81.0699 0.78
82.0288 C4H4NO+ 1 82.0287 0.61
83.0493 C5H7O+ 1 83.0491 1.31
83.0856 C6H11+ 1 83.0855 1.12
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.36
94.0288 C5H4NO+ 1 94.0287 0.53
94.0413 C6H6O+ 1 94.0413 -0.39
94.0778 C7H10+ 1 94.0777 0.73
95.0492 C6H7O+ 1 95.0491 0.3
95.0856 C7H11+ 1 95.0855 0.56
96.0444 C5H6NO+ 1 96.0444 0.21
97.0648 C6H9O+ 1 97.0648 -0.01
103.0543 C8H7+ 1 103.0542 1.1
105.0448 C6H5N2+ 1 105.0447 0.62
105.0699 C8H9+ 1 105.0699 0.41
106.0779 C8H10+ 1 106.0777 1.59
107.0856 C8H11+ 1 107.0855 0.5
108.057 C7H8O+ 1 108.057 0.03
108.0934 C8H12+ 1 108.0934 0.08
109.0648 C7H9O+ 1 109.0648 0.26
109.1013 C8H13+ 1 109.1012 1.13
110.0598 C6H8NO+ 1 110.06 -2.18
111.0554 C5H7N2O+ 1 111.0553 0.73
113.0597 C6H9O2+ 1 113.0597 0.3
114.0631 CH10N2O4+ 1 114.0635 -3.4
115.0543 C9H7+ 1 115.0542 0.29
117.0698 C9H9+ 1 117.0699 -0.4
118.0779 C9H10+ 1 118.0777 1.34
119.0604 C7H7N2+ 1 119.0604 -0.04
119.0856 C9H11+ 1 119.0855 0.78
120.0935 C9H12+ 1 120.0934 0.82
121.0648 C8H9O+ 1 121.0648 0.24
121.1012 C9H13+ 1 121.1012 0.44
122.0726 C8H10O+ 1 122.0726 -0.3
123.0553 C6H7N2O+ 1 123.0553 -0.24
123.0805 C8H11O+ 1 123.0804 0.56
123.1168 C9H15+ 1 123.1168 0.03
124.076 C7H10NO+ 1 124.0757 2.25
129.0699 C10H9+ 1 129.0699 0.49
130.0779 C10H10+ 1 130.0777 1.75
131.0857 C10H11+ 1 131.0855 1.47
133.1012 C10H13+ 1 133.1012 0.25
135.0805 C9H11O+ 1 135.0804 0.14
135.1169 C10H15+ 1 135.1168 0.24
136.0884 C9H12O+ 1 136.0883 0.98
137.096 C9H13O+ 1 137.0961 -0.96
139.0503 C6H7N2O2+ 1 139.0502 0.48
143.0851 C11H11+ 1 143.0855 -2.63
145.1013 C11H13+ 1 145.1012 0.85
147.0807 C10H11O+ 1 147.0804 2.1
148.0883 C10H12O+ 1 148.0883 0.23
151.112 C10H15O+ 1 151.1117 1.58
161.0962 C11H13O+ 1 161.0961 0.98
163.1117 C11H15O+ 1 163.1117 -0.13
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
53.0023 47433 14
53.0387 48474 14
54.034 9582.1 2
55.018 152770.9 46
55.0543 69629.5 21
56.0132 278166.6 85
57.07 84013.5 25
59.0492 59309.1 18
65.0387 83338 25
66.0465 11693.6 3
67.0417 58935.8 18
67.0543 729837.9 223
68.0495 177449.5 54
69.0336 315897.5 96
69.0699 238183.6 72
77.0386 13946.1 4
79.0543 1033179.4 316
80.0495 328908.6 100
81.0699 3262742 999
82.0288 27257.8 8
83.0493 36617.7 11
83.0856 34000.7 10
91.0543 600673 183
93.0699 880799.7 269
94.0288 38432.4 11
94.0413 8968.4 2
94.0778 57699 17
95.0492 300155 91
95.0856 542448.6 166
96.0444 68012.9 20
97.0648 6624.7 2
103.0543 56131.9 17
105.0448 56936.8 17
105.0699 567232.9 173
106.0779 15910 4
107.0856 959590.1 293
108.057 24990 7
108.0934 63750.3 19
109.0648 314003 96
109.1013 92921.8 28
110.0598 11422.5 3
111.0554 94068.7 28
113.0597 43869.8 13
114.0631 31901.8 9
115.0543 15744.7 4
117.0698 78139.3 23
118.0779 8615.4 2
119.0604 15170.3 4
119.0856 247323.9 75
120.0935 69545.4 21
121.0648 165806.9 50
121.1012 452472.9 138
122.0726 27426 8
123.0553 181521.8 55
123.0805 107790.3 33
123.1168 459689.4 140
124.076 8824.9 2
129.0699 14527.4 4
130.0779 62443 19
131.0857 10864.3 3
133.1012 68857.7 21
135.0805 178700.1 54
135.1169 403933 123
136.0884 42410.1 12
137.096 9430.1 2
139.0503 33290.5 10
143.0851 6861.7 2
145.1013 90292.5 27
147.0807 48474.3 14
148.0883 35982.5 11
151.112 7853.7 2
161.0962 31128.9 9
163.1117 179826.1 55
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