ACCESSION: MSBNK-Eawag-EA293311
RECORD_TITLE: Clothianidin; 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 2933
CH$NAME: Clothianidin
CH$NAME: 1-[(2-chloranyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitro-guanidine
CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H8ClN5O2S
CH$EXACT_MASS: 249.0087
CH$SMILES: Clc1ncc(s1)CN/C(=N/C)N[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
CH$LINK: CAS
210880-92-5
CH$LINK: CHEBI
39178
CH$LINK: PUBCHEM
CID:213027
CH$LINK: INCHIKEY
PGOOBECODWQEAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
184723
CH$LINK: COMPTOX
DTXSID2034465
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 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 250.0165
MS$FOCUSED_ION: PRECURSOR_M/Z 250.016
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: splash10-01q9-0900000000-037ea7994fce5c58053c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -1.21
57.0447 C2H5N2+ 1 57.0447 -0.26
63.9949 CH3ClN+ 1 63.9949 0.42
69.0448 C3H5N2+ 1 69.0447 1.24
70.995 C3H3S+ 1 70.995 -0.67
78.9403 CClS+ 1 78.9404 -0.82
86.0059 C3H4NS+ 1 86.0059 -0.42
87.0136 C3H5NS+ 1 87.0137 -0.82
87.9946 C3H3ClN+ 2 87.9949 -3.22
96.0554 C4H6N3+ 1 96.0556 -2.02
97.0636 C4H7N3+ 1 97.0634 1.66
108.056 C5H6N3+ 1 108.0556 3.39
109.0633 C5H7N3+ 1 109.0634 -1.18
110.0713 C5H8N3+ 1 110.0713 -0.22
111.079 C5H9N3+ 1 111.0791 -0.53
112.0089 C4H4N2S+ 1 112.009 -0.81
113.0168 C4H5N2S+ 1 113.0168 -0.14
118.9592 C3H2ClNS+ 1 118.9591 0.85
119.9668 C3H3ClNS+ 2 119.9669 -0.62
121.9825 C3H5ClNS+ 2 121.9826 -0.94
125.0821 C5H9N4+ 1 125.0822 -0.18
126.0118 C4H4N3S+ 1 126.012 -2.18
127.0198 C4H5N3S+ 1 127.0199 -0.39
131.9668 C4H3ClNS+ 1 131.9669 -0.79
132.9746 C4H4ClNS+ 1 132.9747 -1.35
135.0665 C6H7N4+ 1 135.0665 0.13
138.0125 C5H4N3S+ 1 138.012 3.3
141.0354 C5H7N3S+ 1 141.0355 -0.56
142.0432 C5H8N3S+ 1 142.0433 -0.81
143.051 C5H9N3S+ 1 143.0512 -1.26
145.97 C4H3ClN2S+ 1 145.97 0.22
146.9778 C4H4ClN2S+ 1 146.9778 -0.43
147.9855 C4H5ClN2S+ 1 147.9856 -0.87
148.9934 C4H6ClN2S+ 1 148.9935 -0.56
152.0275 C6H6N3S+ 1 152.0277 -1.28
153.0229 C5H5N4S+ 1 153.0229 -0.22
167.0385 C6H7N4S+ 1 167.0386 -0.26
168.0464 C6H8N4S+ 1 168.0464 -0.11
169.0542 C6H9N4S+ 1 169.0542 -0.32
171.9727 C5H3ClN3S+ 1 171.9731 -2.05
172.9809 C5H4ClN3S+ 1 172.9809 0.25
174.9726 C5H4ClN2OS+ 1 174.9727 -0.73
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
54.0338 10521.1 8
57.0447 8827 7
63.9949 5231.8 4
69.0448 2408.6 1
70.995 22580.8 18
78.9403 3258.1 2
86.0059 33636.4 27
87.0136 3274.5 2
87.9946 2776.1 2
96.0554 2566.4 2
97.0636 2304.8 1
108.056 2711.4 2
109.0633 10079.8 8
110.0713 291961.6 241
111.079 116156.8 96
112.0089 7244.6 5
113.0168 574454.2 475
118.9592 2971.1 2
119.9668 22979.4 19
121.9825 5500.4 4
125.0821 7602.8 6
126.0118 3152.9 2
127.0198 17336.6 14
131.9668 1207206.5 999
132.9746 19618.7 16
135.0665 2935.6 2
138.0125 3337.2 2
141.0354 4218.3 3
142.0432 29603.1 24
143.051 5537.3 4
145.97 2949 2
146.9778 52031.3 43
147.9855 53317.4 44
148.9934 2048.5 1
152.0275 3080.2 2
153.0229 25633.5 21
167.0385 24641 20
168.0464 54101.8 44
169.0542 416548.1 344
171.9727 7860.2 6
172.9809 17271.3 14
174.9726 50099.8 41
//
