ACCESSION: MSBNK-Eawag-EQ305904
RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3059
CH$NAME: Imidacloprid-guanidine
CH$NAME: Desnitro-imidacloprid
CH$NAME: 1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H11ClN4
CH$EXACT_MASS: 210.06722
CH$SMILES: Clc1ncc(cc1)CN2\C(=N/CC2)N
CH$IUPAC: InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)
CH$LINK: CAS
115970-17-7
CH$LINK: CHEBI
212822
CH$LINK: PUBCHEM
CID:10130527
CH$LINK: INCHIKEY
UEQZFAGVRGWPDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8306043
CH$LINK: COMPTOX
DTXSID90436011
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 211.0747
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745
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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-004i-1910000000-5dfd4e393c1d35afeb0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0448 C2H5N2+ 1 57.0447 1.5
63.0229 C5H3+ 1 63.0229 -0.74
72.9837 C3H2Cl+ 1 72.984 -3.07
81.0335 C5H5O+ 1 81.0335 -0.14
84.0556 C3H6N3+ 1 84.0556 -0.04
85.0635 C3H7N3+ 1 85.0634 0.25
90.0338 C6H4N+ 1 90.0338 -0.28
91.0416 C6H5N+ 1 91.0417 -0.78
98.0713 C4H8N3+ 1 98.0713 0.78
98.9996 C5H4Cl+ 1 98.9996 -0.45
106.0652 C7H8N+ 1 106.0651 0.23
108.0443 C6H6NO+ 1 108.0444 -1.21
126.0105 C6H5ClN+ 1 126.0105 0.37
128.0261 C6H7ClN+ 1 128.0262 -0.49
132.0556 C7H6N3+ 1 132.0556 0.05
133.076 C8H9N2+ 1 133.076 -0.11
144.0211 C6H7ClNO+ 1 144.0211 0.43
168.0324 C7H7ClN3+ 1 168.0323 0.35
169.0528 C8H10ClN2+ 1 169.0527 0.58
175.0978 C9H11N4+ 1 175.0978 0.04
176.1057 C9H12N4+ 1 176.1056 0.13
194.048 C9H9ClN3+ 1 194.048 0.25
211.0745 C9H12ClN4+ 1 211.0745 0.09
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
57.0448 173207.4 1
63.0229 225408.4 2
72.9837 475369.4 4
81.0335 408181 3
84.0556 12472685.4 117
85.0635 260081.1 2
90.0338 2429551.1 22
91.0416 350298.7 3
98.0713 173906.3 1
98.9996 1236674.4 11
106.0652 376854.3 3
108.0443 204943.5 1
126.0105 105704200.2 999
128.0261 262014.7 2
132.0556 425449.6 4
133.076 5294996.6 50
144.0211 1183068 11
168.0324 494751.5 4
169.0528 1318577.6 12
175.0978 6570118.9 62
176.1057 196978.4 1
194.048 1073888.6 10
211.0745 26252794.5 248
//
