ACCESSION: MSBNK-Eawag-EA295610
RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-01t9-1960000000-01e3ec6644974ce89007
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.64
70.0287 C3H4NO+ 1 70.0287 0
71.0603 C3H7N2+ 1 71.0604 -1.47
85.0396 C3H5N2O+ 1 85.0396 -0.11
92.0494 C6H6N+ 1 92.0495 -1.36
93.0574 C6H7N+ 1 93.0573 0.85
99.0553 C4H7N2O+ 1 99.0553 -0.09
107.0603 C6H7N2+ 1 107.0604 -0.23
114.0105 C5H5ClN+ 2 114.0105 -0.03
126.0105 C6H5ClN+ 2 126.0105 -0.03
127.0184 C6H6ClN+ 2 127.0183 0.64
128.0262 C6H7ClN+ 2 128.0262 -0.03
133.076 C8H9N2+ 1 133.076 -0.34
142.0053 C6H5ClNO+ 1 142.0054 -0.55
169.016 C7H6ClN2O+ 1 169.0163 -1.82
169.0527 C8H10ClN2+ 1 169.0527 -0.13
176.0818 C9H10N3O+ 1 176.0818 -0.22
194.0481 C9H9ClN3+ 1 194.048 0.56
195.032 C9H8ClN2O+ 1 195.032 0.22
212.0585 C9H11ClN3O+ 1 212.0585 -0.12
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
56.0494 115543 3
70.0287 35813 1
71.0603 71014 2
85.0396 186307.4 5
92.0494 87030.9 2
93.0574 86011.5 2
99.0553 7019802.8 213
107.0603 44268.5 1
114.0105 211991.1 6
126.0105 5544430.4 168
127.0184 77561.1 2
128.0262 32902846.7 999
133.076 102638.7 3
142.0053 72276.5 2
169.016 85197.6 2
169.0527 463397.1 14
176.0818 1109019 33
194.0481 289414.4 8
195.032 1251190.7 37
212.0585 28529097.8 866
//
