ACCESSION: MSBNK-Eawag-EQ293202
RECORD_TITLE: Imiprothrin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-00di-1900000000-d5140451bb2e64048212
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.018 C3H3O+ 1 55.0178 2.52
55.0542 C4H7+ 1 55.0542 -0.12
56.0131 C2H2NO+ 1 56.0131 -0.36
57.0699 C4H9+ 1 57.0699 0.93
59.0492 C3H7O+ 1 59.0491 0.49
67.0543 C5H7+ 1 67.0542 0.65
68.0495 C4H6N+ 1 68.0495 0.51
69.0335 C4H5O+ 1 69.0335 -0.02
69.0699 C5H9+ 1 69.0699 0.05
79.0542 C6H7+ 1 79.0542 0.3
80.0495 C5H6N+ 1 80.0495 0.55
81.0699 C6H9+ 1 81.0699 0.41
83.049 C5H7O+ 1 83.0491 -1.1
83.0856 C6H11+ 1 83.0855 0.64
91.0541 C7H7+ 1 91.0542 -0.95
93.0699 C7H9+ 1 93.0699 0.36
94.0288 C5H4NO+ 1 94.0287 0.32
95.0492 C6H7O+ 1 95.0491 0.83
95.0855 C7H11+ 1 95.0855 0.24
96.0444 C5H6NO+ 1 96.0444 0.1
105.0699 C8H9+ 1 105.0699 0.13
107.0856 C8H11+ 1 107.0855 0.4
109.0648 C7H9O+ 1 109.0648 0.17
109.1012 C8H13+ 1 109.1012 0.21
111.0552 C5H7N2O+ 1 111.0553 -1.16
113.0597 C6H9O2+ 1 113.0597 0.12
114.0631 CH10N2O4+ 1 114.0635 -4.02
119.0856 C9H11+ 1 119.0855 0.45
121.0648 C8H9O+ 1 121.0648 0.07
121.1012 C9H13+ 1 121.1012 0.36
123.0553 C6H7N2O+ 1 123.0553 0.25
123.1168 C9H15+ 1 123.1168 -0.22
127.0752 C7H11O2+ 1 127.0754 -1.15
133.1013 C10H13+ 1 133.1012 0.62
135.1168 C10H15+ 1 135.1168 -0.13
137.1326 C10H17+ 1 137.1325 0.75
139.0502 C6H7N2O2+ 1 139.0502 -0.17
145.1013 C11H13+ 1 145.1012 0.57
151.1118 C10H15O+ 1 151.1117 0.45
163.1117 C11H15O+ 1 163.1117 -0.01
169.0608 C7H9N2O3+ 1 169.0608 0.42
193.0971 C10H13N2O2+ 1 193.0972 -0.02
207.1128 C11H15N2O2+ 1 207.1128 -0.12
219.1126 C12H15N2O2+ 1 219.1128 -0.89
245.092 C13H13N2O3+ 1 245.0921 -0.44
259.1439 C15H19N2O2+ 1 259.1441 -0.63
273.1596 C16H21N2O2+ 1 273.1598 -0.67
283.1445 C17H19N2O2+ 1 283.1441 1.33
301.1544 C17H21N2O3+ 1 301.1547 -0.83
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
55.018 26788.5 3
55.0542 8275.9 1
56.0131 10295.4 1
57.0699 66476.8 8
59.0492 93352.4 12
67.0543 258540.4 34
68.0495 38553.4 5
69.0335 83648.9 11
69.0699 65031.2 8
79.0542 82695.4 11
80.0495 87832.4 11
81.0699 1439292.2 193
83.049 15119.9 2
83.0856 8147.2 1
91.0541 40534.2 5
93.0699 307900.5 41
94.0288 9919.2 1
95.0492 110091.5 14
95.0855 289841.5 39
96.0444 29138.5 3
105.0699 70128.3 9
107.0856 327641.8 44
109.0648 452520 60
109.1012 281401.7 37
111.0552 60211.1 8
113.0597 786037.1 105
114.0631 455357.6 61
119.0856 33618.1 4
121.0648 73747.8 9
121.1012 888567.9 119
123.0553 536153.6 72
123.1168 7415634 999
127.0752 55705.4 7
133.1013 208980.2 28
135.1168 2634553.5 354
137.1326 41706 5
139.0502 425079.8 57
145.1013 282902.9 38
151.1118 2800460.5 377
163.1117 2153986 290
169.0608 109326.1 14
193.0971 33713.7 4
207.1128 11053.5 1
219.1126 12391.2 1
245.092 16158.1 2
259.1439 8401.2 1
273.1596 51125.7 6
283.1445 28742.4 3
301.1544 66557.5 8
//
