ACCESSION: MSBNK-Eawag-EQ293204
RECORD_TITLE: Imiprothrin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0089-9800000000-f12dec28c7d6b80d67b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.62
53.0388 C4H5+ 1 53.0386 3.27
55.0179 C3H3O+ 1 55.0178 1.98
55.0544 C4H7+ 1 55.0542 2.42
56.0132 C2H2NO+ 1 56.0131 1.6
57.07 C4H9+ 1 57.0699 1.81
59.0492 C3H7O+ 1 59.0491 1.33
65.0387 C5H5+ 1 65.0386 1.28
67.0417 C4H5N+ 1 67.0417 1.18
67.0543 C5H7+ 1 67.0542 0.65
68.0495 C4H6N+ 1 68.0495 0.65
69.0335 C4H5O+ 1 69.0335 0.56
69.0699 C5H9+ 1 69.0699 0.63
77.0383 C6H5+ 1 77.0386 -3.2
79.0543 C6H7+ 1 79.0542 0.8
80.0495 C5H6N+ 1 80.0495 0.93
81.0699 C6H9+ 1 81.0699 0.66
82.0287 C4H4NO+ 1 82.0287 -0.73
83.0493 C5H7O+ 1 83.0491 1.67
83.0855 C6H11+ 1 83.0855 0.28
91.0542 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.36
94.0288 C5H4NO+ 1 94.0287 0.21
94.0415 C6H6O+ 1 94.0413 1.64
94.0778 C7H10+ 1 94.0777 1.15
95.0492 C6H7O+ 1 95.0491 0.41
95.0856 C7H11+ 1 95.0855 0.35
96.0444 C5H6NO+ 1 96.0444 0.1
97.0648 C6H9O+ 1 97.0648 -0.12
98.0601 C5H8NO+ 1 98.06 1.02
103.0545 C8H7+ 1 103.0542 2.26
105.0448 C6H5N2+ 1 105.0447 0.81
105.0699 C8H9+ 1 105.0699 0.6
106.078 C8H10+ 1 106.0777 3.09
107.0856 C8H11+ 1 107.0855 0.31
108.0569 C7H8O+ 1 108.057 -0.61
108.0934 C8H12+ 1 108.0934 0.17
109.0648 C7H9O+ 1 109.0648 0.35
109.1012 C8H13+ 1 109.1012 0.12
110.0601 C6H8NO+ 1 110.06 0.54
110.0724 C7H10O+ 1 110.0726 -2.15
111.0554 C5H7N2O+ 1 111.0553 0.55
113.0597 C6H9O2+ 1 113.0597 0.12
114.0631 CH10N2O4+ 1 114.0635 -3.67
115.0541 C9H7+ 1 115.0542 -0.93
117.07 C9H9+ 1 117.0699 0.63
119.0856 C9H11+ 1 119.0855 0.45
120.0934 C9H12+ 1 120.0934 0.57
121.0648 C8H9O+ 1 121.0648 0.4
121.1012 C9H13+ 1 121.1012 0.19
122.0726 C8H10O+ 1 122.0726 0.11
123.0553 C6H7N2O+ 1 123.0553 -0.08
123.0805 C8H11O+ 1 123.0804 0.15
123.1168 C9H15+ 1 123.1168 -0.22
124.0757 C7H10NO+ 1 124.0757 0.08
127.0752 C7H11O2+ 1 127.0754 -0.91
130.0777 C10H10+ 1 130.0777 -0.01
131.0855 C10H11+ 1 131.0855 -0.28
133.1012 C10H13+ 1 133.1012 0.25
135.0804 C9H11O+ 1 135.0804 -0.01
135.1168 C10H15+ 1 135.1168 -0.13
136.0883 C9H12O+ 1 136.0883 0.54
137.0962 C9H13O+ 1 137.0961 1.08
137.1322 C10H17+ 1 137.1325 -2.17
139.0503 C6H7N2O2+ 1 139.0502 0.55
145.1012 C11H13+ 1 145.1012 0.23
147.0805 C10H11O+ 1 147.0804 0.74
148.0882 C10H12O+ 1 148.0883 -0.18
151.1119 C10H15O+ 1 151.1117 0.92
161.096 C11H13O+ 1 161.0961 -0.51
163.1117 C11H15O+ 1 163.1117 -0.13
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
53.0023 18629.6 4
53.0388 15148.8 3
55.0179 85662.8 20
55.0544 27053.6 6
56.0132 116560.4 27
57.07 127120.3 30
59.0492 81615.9 19
65.0387 33571.7 7
67.0417 40943.1 9
67.0543 736511.1 174
68.0495 163451.6 38
69.0335 326362.5 77
69.0699 235591.8 55
77.0383 10473.7 2
79.0543 569639.2 135
80.0495 369139 87
81.0699 4214008.8 999
82.0287 10337.5 2
83.0493 41167.8 9
83.0855 34813.1 8
91.0542 308669.7 73
93.0699 756683.9 179
94.0288 34412 8
94.0415 11264.1 2
94.0778 18652.2 4
95.0492 214656.8 50
95.0856 724551.7 171
96.0444 80091.2 18
97.0648 8734.2 2
98.0601 8227.2 1
103.0545 6831.6 1
105.0448 31401.7 7
105.0699 432078.3 102
106.078 6619.9 1
107.0856 988309.7 234
108.0569 8277.6 1
108.0934 64187.3 15
109.0648 428541 101
109.1012 251405 59
110.0601 13635.4 3
110.0724 12632.8 2
111.0554 121639.2 28
113.0597 208110.5 49
114.0631 108406.9 25
115.0541 9300 2
117.07 35900.8 8
119.0856 193397.3 45
120.0934 42958 10
121.0648 174391.1 41
121.1012 839468.5 199
122.0726 27822.1 6
123.0553 446350.9 105
123.0805 191177.2 45
123.1168 1791976.1 424
124.0757 7526.9 1
127.0752 25589.4 6
130.0777 56950.6 13
131.0855 7423 1
133.1012 104093.8 24
135.0804 237884.8 56
135.1168 1202560.2 285
136.0883 41056.3 9
137.0962 24570.9 5
137.1322 6608.5 1
139.0503 139344.5 33
145.1012 157271 37
147.0805 36276.9 8
148.0882 28924.9 6
151.1119 89944.6 21
161.096 26254.5 6
163.1117 616929.1 146
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