ACCESSION: MSBNK-CASMI_2016-SM846301
RECORD_TITLE: Imidacloprid urea; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8463
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$EXACT_MASS: 211.05124
CH$SMILES: c1cc(ncc1CN2CCN=C2O)Cl
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: CHEBI
83544
CH$LINK: PUBCHEM
CID:15390532
CH$LINK: INCHIKEY
ADWTYURAFSWNSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10248201
CH$LINK: COMPTOX
DTXSID1037563
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.737 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 203.0925
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03fr-2980000000-63b3b5a83ecc5a1de517
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 2.91
57.0701 C4H9+ 1 57.0699 3.48
65.0387 C5H5+ 1 65.0386 1.21
67.0543 C5H7+ 1 67.0542 1.07
69.0084 C2HN2O+ 1 69.0083 1.27
70.0288 C3H4NO+ 1 70.0287 0.74
71.0605 C3H7N2+ 1 71.0604 1.16
85.0396 C3H5N2O+ 1 85.0396 0.02
86.0349 C2H4N3O+ 1 86.0349 -0.17
90.0338 C6H4N+ 1 90.0338 -0.55
92.0495 C6H6N+ 1 92.0495 0.09
93.0572 C6H7N+ 1 93.0573 -0.58
97.0396 C4H5N2O+ 1 97.0396 -0.78
99.0553 C4H7N2O+ 1 99.0553 -0.23
106.0651 C7H8N+ 1 106.0651 0
107.0604 C6H7N2+ 1 107.0604 -0.04
110.0599 C6H8NO+ 1 110.06 -1.22
114.0105 C5H5ClN+ 2 114.0105 0.09
114.0662 C4H8N3O+ 1 114.0662 -0.16
126.0105 C6H5ClN+ 2 126.0105 -0.12
127.0183 C6H6ClN+ 2 127.0183 -0.6
128.0261 C6H7ClN+ 2 128.0262 -0.23
133.076 C8H9N2+ 1 133.076 -0.43
142.0054 C6H5ClNO+ 1 142.0054 0.03
144.0209 C6H7ClNO+ 1 144.0211 -1.14
156.088 C5H10N5O+ 1 156.088 -0.03
167.0372 C8H8ClN2+ 1 167.0371 1.04
168.0209 C8H7ClNO+ 1 168.0211 -1.19
169.0164 C7H6ClN2O+ 1 169.0163 0.21
169.0526 C8H10ClN2+ 1 169.0527 -0.38
176.0818 C9H10N3O+ 1 176.0818 -0.19
194.048 C9H9ClN3+ 1 194.048 0.45
195.032 C9H8ClN2O+ 1 195.032 0.35
212.0585 C9H11ClN3O+ 1 212.0585 -0.24
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
56.0496 410561.8 5
57.0701 86930.6 1
65.0387 195822.8 2
67.0543 77118.7 1
69.0084 106713.3 1
70.0288 257420.8 3
71.0605 315140.3 4
85.0396 374675.2 5
86.0349 648902.2 9
90.0338 212740.2 3
92.0495 593394.3 8
93.0572 498720.6 7
97.0396 271127.8 3
99.0553 14463306 205
106.0651 102305.9 1
107.0604 186643 2
110.0599 245029.4 3
114.0105 937220.6 13
114.0662 372446.9 5
126.0105 9187990 130
127.0183 580935.5 8
128.0261 53646812 762
133.076 459289.5 6
142.0054 161081.4 2
144.0209 160646.1 2
156.088 6777388.5 96
167.0372 88166.8 1
168.0209 81405.9 1
169.0164 223181.4 3
169.0526 622673.8 8
176.0818 951191.9 13
194.048 497259.7 7
195.032 1428422.4 20
212.0585 70316528 999
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