ACCESSION: MSBNK-Eawag-EA295612
RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-004i-2900000000-bbef19f0ee596ae5f9fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
63.0228 C5H3+ 1 63.0229 -1.21
65.0386 C5H5+ 1 65.0386 -0.25
70.0287 C3H4NO+ 1 70.0287 -0.57
71.0603 C3H7N2+ 1 71.0604 -1.05
72.9839 C3H2Cl+ 1 72.984 -0.74
78.0337 C5H4N+ 1 78.0338 -1.61
79.0541 C6H7+ 1 79.0542 -1.6
80.0493 C5H6N+ 1 80.0495 -1.69
85.0397 C3H5N2O+ 1 85.0396 0.36
90.0338 C6H4N+ 1 90.0338 -0.39
91.0416 C6H5N+ 1 91.0417 -0.67
92.0494 C6H6N+ 1 92.0495 -0.6
93.0573 C6H7N+ 1 93.0573 -0.44
96.0443 C5H6NO+ 1 96.0444 -0.63
99.0552 C4H7N2O+ 1 99.0553 -0.6
101.0152 C5H6Cl+ 1 101.0153 -0.74
105.0446 C6H5N2+ 1 105.0447 -0.81
106.0651 C7H8N+ 1 106.0651 -0.24
107.0603 C6H7N2+ 1 107.0604 -0.42
109.0521 C6H7NO+ 1 109.0522 -1.24
110.06 C6H8NO+ 2 110.06 -0.46
114.0104 C5H5ClN+ 2 114.0105 -0.55
116.0492 C8H6N+ 1 116.0495 -2.29
118.0525 C7H6N2+ 1 118.0525 0
120.0682 C7H8N2+ 1 120.0682 0.34
121.076 C7H9N2+ 1 121.076 -0.53
123.0552 C6H7N2O+ 2 123.0553 -0.97
126.0105 C6H5ClN+ 2 126.0105 -0.26
127.0183 C6H6ClN+ 2 127.0183 0.01
128.0261 C6H7ClN+ 2 128.0262 -0.42
131.0603 C8H7N2+ 1 131.0604 -0.19
132.0681 C8H8N2+ 1 132.0682 -0.53
133.076 C8H9N2+ 1 133.076 -0.56
134.0843 C8H10N2+ 1 134.0838 3.36
135.0551 C4H10ClN3+ 2 135.0558 -4.86
140.0258 C7H7ClN+ 1 140.0262 -2.59
141.0214 C6H6ClN2+ 2 141.0214 0.05
142.0054 C6H5ClNO+ 1 142.0054 -0.13
142.0292 C6H7ClN2+ 2 142.0292 -0.05
144.021 C6H7ClNO+ 1 144.0211 -0.26
148.0871 C8H10N3+ 1 148.0869 0.92
149.0706 C8H9N2O+ 1 149.0709 -2.34
151.0062 C7H4ClN2+ 1 151.0058 3.03
154.0295 C7H7ClN2+ 1 154.0292 1.97
156.0448 C7H9ClN2+ 1 156.0449 -0.37
167.037 C8H8ClN2+ 1 167.0371 -0.49
168.0205 C8H7ClNO+ 1 168.0211 -3.32
169.0162 C7H6ClN2O+ 1 169.0163 -0.75
169.0527 C8H10ClN2+ 1 169.0527 -0.25
176.0817 C9H10N3O+ 1 176.0818 -0.73
177.0896 C9H11N3O+ 1 177.0897 -0.36
194.0479 C9H9ClN3+ 1 194.048 -0.11
195.0318 C9H8ClN2O+ 1 195.032 -0.96
210.0423 C9H9ClN3O+ 1 210.0429 -2.5
212.0584 C9H11ClN3O+ 1 212.0585 -0.41
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
56.0495 373654.8 16
63.0228 28022.5 1
65.0386 402863.5 18
70.0287 318092.1 14
71.0603 117744.5 5
72.9839 36225 1
78.0337 85131.4 3
79.0541 51287.1 2
80.0493 99825.1 4
85.0397 181976.6 8
90.0338 520232.7 23
91.0416 89492.8 4
92.0494 1321001.5 59
93.0573 879516.2 39
96.0443 322899.4 14
99.0552 6060869.6 274
101.0152 58336.7 2
105.0446 40589.9 1
106.0651 225582.8 10
107.0603 460986.5 20
109.0521 48759.2 2
110.06 454787.5 20
114.0104 2597092.6 117
116.0492 31005.8 1
118.0525 76208.4 3
120.0682 150223.9 6
121.076 64649.5 2
123.0552 238178.6 10
126.0105 13681676.4 618
127.0183 1611266.2 72
128.0261 22094490.2 999
131.0603 66347.2 2
132.0681 85649.3 3
133.076 915910.9 41
134.0843 24971.3 1
135.0551 46351.9 2
140.0258 36346.3 1
141.0214 237975 10
142.0054 299595.8 13
142.0292 149806.4 6
144.021 453521.2 20
148.0871 38138 1
149.0706 53788.4 2
151.0062 30649.1 1
154.0295 53105.4 2
156.0448 39879.9 1
167.037 79105.4 3
168.0205 68420.5 3
169.0162 144625.1 6
169.0527 188424.9 8
176.0817 556165.7 25
177.0896 38599.7 1
194.0479 323277.2 14
195.0318 230026.3 10
210.0423 66716.3 3
212.0584 631940.9 28
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