ACCESSION: MSBNK-Eawag-EA295611
RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-004i-1900000000-606366843c29ff752106
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
65.0386 C5H5+ 1 65.0386 0.36
70.0288 C3H4NO+ 1 70.0287 0.43
71.0604 C3H7N2+ 1 71.0604 0.22
78.034 C5H4N+ 1 78.0338 2.62
85.0396 C3H5N2O+ 1 85.0396 -0.11
90.0339 C6H4N+ 1 90.0338 1.05
92.0494 C6H6N+ 1 92.0495 -0.28
93.0573 C6H7N+ 1 93.0573 -0.11
96.0447 C5H6NO+ 2 96.0444 2.81
99.0553 C4H7N2O+ 1 99.0553 -0.09
106.0652 C7H8N+ 1 106.0651 0.61
107.0604 C6H7N2+ 1 107.0604 0.14
110.06 C6H8NO+ 2 110.06 -0.18
114.0105 C5H5ClN+ 2 114.0105 -0.03
120.0685 C7H8N2+ 1 120.0682 2.67
123.0553 C6H7N2O+ 2 123.0553 0.17
126.0105 C6H5ClN+ 2 126.0105 0.21
127.0183 C6H6ClN+ 2 127.0183 0.17
128.0262 C6H7ClN+ 2 128.0262 0.05
133.076 C8H9N2+ 1 133.076 -0.04
135.0557 C4H10ClN3+ 2 135.0558 -0.34
141.0212 C6H6ClN2+ 2 141.0214 -1.22
142.0055 C6H5ClNO+ 1 142.0054 0.93
142.0293 C6H7ClN2+ 2 142.0292 0.72
144.0211 C6H7ClNO+ 1 144.0211 0.29
148.0871 C8H10N3+ 1 148.0869 0.92
156.0447 C7H9ClN2+ 1 156.0449 -0.82
167.0372 C8H8ClN2+ 1 167.0371 0.94
168.0212 C8H7ClNO+ 1 168.0211 1.02
169.0162 C7H6ClN2O+ 1 169.0163 -0.63
169.0528 C8H10ClN2+ 1 169.0527 0.28
176.0818 C9H10N3O+ 1 176.0818 -0.05
194.048 C9H9ClN3+ 1 194.048 0.15
195.0319 C9H8ClN2O+ 1 195.032 -0.14
210.0436 C9H9ClN3O+ 1 210.0429 3.26
212.0586 C9H11ClN3O+ 1 212.0585 0.3
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
56.0495 224145.3 6
65.0386 79726.7 2
70.0288 116111 3
71.0604 155586 4
78.034 34018.2 1
85.0396 246873.9 7
90.0339 93722.6 2
92.0494 299895.6 8
93.0573 338230.7 10
96.0447 38594.9 1
99.0553 7365121.3 220
106.0652 123028.5 3
107.0604 245684.7 7
110.06 185671 5
114.0105 1285295.9 38
120.0685 71174.9 2
123.0553 84588.6 2
126.0105 12888196.6 386
127.0183 615685.9 18
128.0262 33336409.8 999
133.076 616532.9 18
135.0557 36541.8 1
141.0212 41194 1
142.0055 188173.5 5
142.0293 98244.3 2
144.0211 156754.7 4
148.0871 50659.8 1
156.0447 48056.8 1
167.0372 50564.1 1
168.0212 68576.6 2
169.0162 202450 6
169.0528 512177.8 15
176.0818 1389234 41
194.048 489023.2 14
195.0319 761130 22
210.0436 34320.2 1
212.0586 5671067 169
//
