ACCESSION: MSBNK-Eawag-EA295606
RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2956
CH$NAME: Imidacloprid-urea
CH$NAME: 1-[(6-Chloropyridin-3-yl)methyl]imidazolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H10ClN3O
CH$EXACT_MASS: 211.0512
CH$SMILES: Clc2ncc(CN1CCNC1=O)cc2
CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)
CH$LINK: CAS
120868-66-8
CH$LINK: INCHIKEY
ADWTYURAFSWNSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10248201
CH$LINK: COMPTOX
DTXSID1037563
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.0588
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585
MS$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 1.3.1
PK$SPLASH: splash10-004i-2900000000-ad0dbad48481fbbd85f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
65.0386 C5H5+ 1 65.0386 0.05
67.0542 C5H7+ 1 67.0542 -0.84
70.0288 C3H4NO+ 1 70.0287 0.71
71.0604 C3H7N2+ 1 71.0604 0.08
78.0338 C5H4N+ 1 78.0338 -0.2
79.0543 C6H7+ 1 79.0542 1.05
80.0494 C5H6N+ 1 80.0495 -0.44
85.0397 C3H5N2O+ 2 85.0396 1.07
90.0339 C6H4N+ 1 90.0338 0.38
91.0417 C6H5N+ 1 91.0417 0.87
92.0495 C6H6N+ 1 92.0495 0.48
93.0573 C6H7N+ 1 93.0573 0.53
96.0444 C5H6NO+ 2 96.0444 0.31
98.9996 C5H4Cl+ 1 98.9996 -0.04
99.0553 C4H7N2O+ 2 99.0553 0.01
101.0156 C5H6Cl+ 1 101.0153 3.03
106.0651 C7H8N+ 1 106.0651 -0.34
107.0604 C6H7N2+ 1 107.0604 0.24
109.0523 C6H7NO+ 2 109.0522 0.32
110.0601 C6H8NO+ 2 110.06 0.91
114.0105 C5H5ClN+ 2 114.0105 0.32
116.0495 C8H6N+ 1 116.0495 0.3
118.0528 C7H6N2+ 1 118.0525 2.46
120.0681 C7H8N2+ 1 120.0682 -1.16
121.076 C7H9N2+ 1 121.076 -0.12
123.0554 C6H7N2O+ 2 123.0553 1.06
126.0105 C6H5ClN+ 2 126.0105 -0.03
127.0184 C6H6ClN+ 2 127.0183 0.64
128.0262 C6H7ClN+ 2 128.0262 0.21
131.0606 C8H7N2+ 1 131.0604 1.72
132.0679 C8H8N2+ 1 132.0682 -2.57
133.0761 C8H9N2+ 1 133.076 0.79
134.0832 C8H10N2+ 1 134.0838 -4.7
140.0261 C7H7ClN+ 1 140.0262 -0.52
141.0213 C6H6ClN2+ 2 141.0214 -0.44
142.0055 C6H5ClNO+ 1 142.0054 0.65
142.0293 C6H7ClN2+ 2 142.0292 0.44
144.0211 C6H7ClNO+ 1 144.0211 0.08
149.0717 C8H9N2O+ 1 149.0709 4.77
154.0291 C7H7ClN2+ 1 154.0292 -1.09
156.0451 C7H9ClN2+ 1 156.0449 1.36
168.0209 C8H7ClNO+ 1 168.0211 -1.06
169.0163 C7H6ClN2O+ 1 169.0163 -0.04
169.0527 C8H10ClN2+ 1 169.0527 -0.25
176.0818 C9H10N3O+ 1 176.0818 0.01
194.048 C9H9ClN3+ 1 194.048 0.46
195.0321 C9H8ClN2O+ 1 195.032 0.48
210.0421 C9H9ClN3O+ 1 210.0429 -3.69
212.0595 C9H11ClN3O+ 1 212.0585 4.83
214.0606 C8H11ClN4O+ 1 214.0616 -4.44
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
56.0495 511830.3 15
65.0386 587446.7 17
67.0542 51875.3 1
70.0288 441896.6 13
71.0604 255389 7
78.0338 143383.2 4
79.0543 88163.1 2
80.0494 161981.4 4
85.0397 241442.8 7
90.0339 888965.6 26
91.0417 151705.8 4
92.0495 2228171.3 66
93.0573 1503859.6 45
96.0444 435155.6 13
98.9996 510074.4 15
99.0553 8989309.4 269
101.0156 142146.6 4
106.0651 393794.2 11
107.0604 729066.3 21
109.0523 89526.7 2
110.0601 691396.9 20
114.0105 3888172.4 116
116.0495 67093 2
118.0528 112829.2 3
120.0681 252638.9 7
121.076 144847.2 4
123.0554 400232.6 11
126.0105 20373723.8 610
127.0184 2374129.9 71
128.0262 33366035.7 999
131.0606 113168 3
132.0679 124694.2 3
133.0761 1193203.9 35
134.0832 73846.8 2
140.0261 67198.2 2
141.0213 307907.1 9
142.0055 446961.5 13
142.0293 303140.9 9
144.0211 649518.1 19
149.0717 80060.9 2
154.0291 119392 3
156.0451 91765 2
168.0209 61962.8 1
169.0163 247134.9 7
169.0527 316326.2 9
176.0818 928112 27
194.048 503544.5 15
195.0321 407447.5 12
210.0421 78561.9 2
212.0595 1054747 31
214.0606 86286.9 2
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