ACCESSION: MSBNK-Eawag-EA295604
RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-01t9-1960000000-d657d86bc659bc0682f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.26
70.0289 C3H4NO+ 1 70.0287 1.57
71.0606 C3H7N2+ 1 71.0604 2.47
85.0396 C3H5N2O+ 1 85.0396 -0.93
92.0495 C6H6N+ 1 92.0495 0.26
93.0574 C6H7N+ 1 93.0573 1.18
99.0553 C4H7N2O+ 1 99.0553 -0.09
107.0606 C6H7N2+ 1 107.0604 1.92
114.0105 C5H5ClN+ 2 114.0105 -0.38
126.0105 C6H5ClN+ 2 126.0105 -0.11
127.018 C6H6ClN+ 2 127.0183 -2.35
128.0262 C6H7ClN+ 2 128.0262 -0.03
133.0762 C8H9N2+ 1 133.076 1.09
142.0054 C6H5ClNO+ 1 142.0054 -0.13
169.0165 C7H6ClN2O+ 1 169.0163 1.08
169.0526 C8H10ClN2+ 1 169.0527 -0.78
176.0819 C9H10N3O+ 1 176.0818 0.07
177.089 C9H11N3O+ 1 177.0897 -3.97
194.048 C9H9ClN3+ 1 194.048 0.15
195.032 C9H8ClN2O+ 1 195.032 0.27
212.0584 C9H11ClN3O+ 1 212.0585 -0.5
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
56.0495 216434.6 5
70.0289 65614.1 1
71.0606 149942.1 3
85.0396 220888.5 5
92.0495 86811.4 2
93.0574 94450.6 2
99.0553 9268562.2 216
107.0606 84346.8 1
114.0105 388579.7 9
126.0105 7629997.5 178
127.018 110851.8 2
128.0262 42767351.3 999
133.0762 196418 4
142.0054 103114.7 2
169.0165 219543.6 5
169.0526 689686.7 16
176.0819 1447122.9 33
177.089 47799.2 1
194.048 420734.3 9
195.032 1623029 37
212.0584 38936504.8 909
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