ACCESSION: MSBNK-Eawag-EQ293206
RECORD_TITLE: Imiprothrin; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0563-9300000000-1cc6e56657283a9e5115
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.24
53.0387 C4H5+ 1 53.0386 2.14
54.0339 C3H4N+ 1 54.0338 2.12
55.018 C3H3O+ 1 55.0178 2.52
55.0543 C4H7+ 1 55.0542 1.88
56.0132 C2H2NO+ 1 56.0131 1.96
57.07 C4H9+ 1 57.0699 1.63
59.0492 C3H7O+ 1 59.0491 1.67
65.0387 C5H5+ 1 65.0386 1.44
66.0465 C5H6+ 1 66.0464 1.49
67.0417 C4H5N+ 1 67.0417 0.74
67.0543 C5H7+ 1 67.0542 0.94
68.0495 C4H6N+ 1 68.0495 0.8
69.0336 C4H5O+ 1 69.0335 1
69.0699 C5H9+ 1 69.0699 0.77
77.0386 C6H5+ 1 77.0386 0.3
79.0543 C6H7+ 1 79.0542 0.93
80.0495 C5H6N+ 1 80.0495 0.8
81.07 C6H9+ 1 81.0699 0.9
82.0289 C4H4NO+ 1 82.0287 1.7
83.0491 C5H7O+ 1 83.0491 -0.02
83.0857 C6H11+ 1 83.0855 1.6
91.0543 C7H7+ 1 91.0542 0.48
93.0699 C7H9+ 1 93.0699 0.57
94.0288 C5H4NO+ 1 94.0287 0.74
94.0413 C6H6O+ 1 94.0413 -0.49
94.0778 C7H10+ 1 94.0777 1.15
95.0492 C6H7O+ 1 95.0491 0.51
95.0856 C7H11+ 1 95.0855 0.45
96.0445 C5H6NO+ 1 96.0444 1.35
103.0543 C8H7+ 1 103.0542 1.1
105.0449 C6H5N2+ 1 105.0447 1.38
105.07 C8H9+ 1 105.0699 0.7
106.0777 C8H10+ 1 106.0777 0.27
107.0493 C7H7O+ 1 107.0491 1.58
107.0856 C8H11+ 1 107.0855 0.4
108.0571 C7H8O+ 1 108.057 1.24
108.0934 C8H12+ 1 108.0934 0.45
109.0649 C7H9O+ 1 109.0648 0.54
109.1013 C8H13+ 1 109.1012 1.4
110.0599 C6H8NO+ 1 110.06 -1.18
111.0553 C5H7N2O+ 1 111.0553 -0.26
113.0597 C6H9O2+ 1 113.0597 -0.23
115.0541 C9H7+ 1 115.0542 -0.84
117.07 C9H9+ 1 117.0699 0.71
119.0605 C7H7N2+ 1 119.0604 1.3
119.0856 C9H11+ 1 119.0855 0.95
120.0934 C9H12+ 1 120.0934 0.48
121.0649 C8H9O+ 1 121.0648 0.48
121.1011 C9H13+ 1 121.1012 -0.39
122.0727 C8H10O+ 1 122.0726 0.77
123.0555 C6H7N2O+ 1 123.0553 1.55
123.0804 C8H11O+ 1 123.0804 -0.26
123.1168 C9H15+ 1 123.1168 -0.14
128.0622 C10H8+ 1 128.0621 0.92
129.0699 C10H9+ 1 129.0699 0.03
130.0777 C10H10+ 1 130.0777 -0.01
133.1012 C10H13+ 1 133.1012 0.02
135.0805 C9H11O+ 1 135.0804 0.14
135.1169 C10H15+ 1 135.1168 0.47
145.1014 C11H13+ 1 145.1012 1.26
147.0806 C10H11O+ 1 147.0804 1.15
148.0883 C10H12O+ 1 148.0883 -0.04
161.0965 C11H13O+ 1 161.0961 2.78
163.1113 C11H15O+ 1 163.1117 -2.83
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
53.0023 69684.3 32
53.0387 76923 35
54.0339 5397.4 2
55.018 149906.7 69
55.0543 100941.9 46
56.0132 506669.4 234
57.07 39860.3 18
59.0492 68670.3 31
65.0387 175635.4 81
66.0465 31793.6 14
67.0417 105284.1 48
67.0543 670707.5 310
68.0495 147173.3 68
69.0336 230470.6 106
69.0699 209844 97
77.0386 33067.7 15
79.0543 1282941.1 593
80.0495 250235.4 115
81.07 2159192.5 999
82.0289 14098 6
83.0491 17455.2 8
83.0857 30879.5 14
91.0543 941387 435
93.0699 730855.6 338
94.0288 28208.9 13
94.0413 13305 6
94.0778 52493.2 24
95.0492 464485.1 214
95.0856 300014.3 138
96.0445 52153.5 24
103.0543 83813.2 38
105.0449 88861.9 41
105.07 708052.9 327
106.0777 29080.9 13
107.0493 49183.4 22
107.0856 507794.9 234
108.0571 32197.8 14
108.0934 39370.9 18
109.0649 229618.5 106
109.1013 32304.6 14
110.0599 9448.3 4
111.0553 28296.6 13
113.0597 9688.4 4
115.0541 74329.5 34
117.07 85657.1 39
119.0605 26799.7 12
119.0856 202040.6 93
120.0934 97069 44
121.0649 118318.8 54
121.1011 166244.9 76
122.0727 10221.5 4
123.0555 51732.4 23
123.0804 69926.4 32
123.1168 57893.8 26
128.0622 7319.7 3
129.0699 43072.5 19
130.0777 68553.8 31
133.1012 14605.3 6
135.0805 100275.3 46
135.1169 84071 38
145.1014 24847.6 11
147.0806 27237.7 12
148.0883 31625.1 14
161.0965 7309.2 3
163.1113 18954.9 8
//
