ACCESSION: MSBNK-Eawag-EQ293201
RECORD_TITLE: Imiprothrin; LC-ESI-QFT; MS2; CE: 15; 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 15 (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$SPLASH: splash10-0uk9-0900000000-261dcf6963c2f8b66e49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 1 59.0491 1.5
67.0543 C5H7+ 1 67.0542 0.94
69.0334 C4H5O+ 1 69.0335 -1.18
79.054 C6H7+ 1 79.0542 -2.74
81.0699 C6H9+ 1 81.0699 0.41
93.0699 C7H9+ 1 93.0699 -0.07
95.0492 C6H7O+ 1 95.0491 0.72
95.0855 C7H11+ 1 95.0855 -0.39
107.0855 C8H11+ 1 107.0855 -0.44
109.0648 C7H9O+ 1 109.0648 0.45
109.1012 C8H13+ 1 109.1012 -0.15
113.0597 C6H9O2+ 1 113.0597 -0.23
114.063 CH10N2O4+ 1 114.0635 -4.1
121.0648 C8H9O+ 1 121.0648 -0.34
121.1011 C9H13+ 1 121.1012 -0.55
123.1168 C9H15+ 1 123.1168 -0.38
131.0702 C6H11O3+ 1 131.0703 -0.16
133.1012 C10H13+ 1 133.1012 -0.13
135.1168 C10H15+ 1 135.1168 -0.35
137.1324 C10H17+ 1 137.1325 -0.78
139.0501 C6H7N2O2+ 1 139.0502 -0.68
145.1011 C11H13+ 1 145.1012 -0.32
151.1118 C10H15O+ 1 151.1117 0.12
163.1117 C11H15O+ 1 163.1117 -0.38
169.0606 C7H9N2O3+ 1 169.0608 -1.17
181.1219 C11H17O2+ 1 181.1223 -2.41
193.097 C10H13N2O2+ 1 193.0972 -1.01
207.1124 C11H15N2O2+ 1 207.1128 -1.95
219.1128 C12H15N2O2+ 1 219.1128 -0.11
259.1442 C15H19N2O2+ 1 259.1441 0.45
273.1597 C16H21N2O2+ 1 273.1598 -0.09
275.1752 C16H23N2O2+ 1 275.1754 -0.63
283.1442 C17H19N2O2+ 1 283.1441 0.37
291.1699 C16H23N2O3+ 1 291.1703 -1.4
301.1544 C17H21N2O3+ 1 301.1547 -0.89
319.1652 C17H23N2O4+ 1 319.1652 -0.17
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
59.0492 19442.2 2
67.0543 50326.4 5
69.0334 9525.8 1
79.054 13322.6 1
81.0699 232466.3 24
93.0699 93901.4 9
95.0492 18238.1 1
95.0855 60398.7 6
107.0855 79729.3 8
109.0648 209494.8 22
109.1012 105141.5 11
113.0597 841940.2 88
114.063 546470.5 57
121.0648 50174.1 5
121.1011 325009 34
123.1168 5466515.5 574
131.0702 13039.7 1
133.1012 104220.9 10
135.1168 1843679.1 193
137.1324 55232.5 5
139.0501 331980.1 34
145.1011 157610.7 16
151.1118 9506516.8 999
163.1117 2147746.5 225
169.0606 165909 17
181.1219 10400 1
193.097 19371.3 2
207.1124 34606.4 3
219.1128 19194.4 2
259.1442 181657 19
273.1597 873007.4 91
275.1752 11759.3 1
283.1442 85555.1 8
291.1699 15975.9 1
301.1544 1069483.1 112
319.1652 701094.8 73
//
