ACCESSION: MSBNK-Eawag-EA293305
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 60%; 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 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 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 4.9 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-adeb106708daa901f8e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.1
57.0447 C2H5N2+ 1 57.0447 0.27
63.9948 CH3ClN+ 1 63.9949 -0.05
70.995 C3H3S+ 1 70.995 0.18
78.9402 CClS+ 1 78.9404 -1.96
86.0059 C3H4NS+ 1 86.0059 0.16
87.0137 C3H5NS+ 1 87.0137 -0.36
87.9951 C3H3ClN+ 1 87.9949 3.03
96.056 C4H6N3+ 1 96.0556 4.44
97.0636 C4H7N3+ 1 97.0634 1.87
98.0712 C4H8N3+ 1 98.0713 -1.06
108.0557 C5H6N3+ 1 108.0556 1.08
109.0635 C5H7N3+ 1 109.0634 0.1
110.0713 C5H8N3+ 1 110.0713 0.6
111.0791 C5H9N3+ 1 111.0791 0.1
112.0092 C4H4N2S+ 1 112.009 1.78
113.0169 C4H5N2S+ 1 113.0168 0.48
115.033 C4H7N2S+ 1 115.0324 4.56
118.959 C3H2ClNS+ 1 118.9591 -0.67
119.967 C3H3ClNS+ 2 119.9669 0.47
121.9824 C3H5ClNS+ 2 121.9826 -1.18
125.082 C5H9N4+ 1 125.0822 -1.46
126.0116 C4H4N3S+ 1 126.012 -3.29
127.0199 C4H5N3S+ 1 127.0199 -0.08
131.9671 C4H3ClNS+ 1 131.9669 1.03
132.9747 C4H4ClNS+ 1 132.9747 -0.14
135.0666 C6H7N4+ 1 135.0665 0.35
138.0122 C5H4N3S+ 1 138.012 1.05
142.0433 C5H8N3S+ 1 142.0433 -0.53
143.0512 C5H9N3S+ 1 143.0512 0
145.9698 C4H3ClN2S+ 1 145.97 -1.22
146.9778 C4H4ClN2S+ 1 146.9778 -0.29
147.9857 C4H5ClN2S+ 1 147.9856 0.08
149.9767 C2H3ClN4S+ 1 149.9761 3.56
152.0275 C6H6N3S+ 1 152.0277 -1.41
153.023 C5H5N4S+ 1 153.0229 0.17
154.0308 C5H6N4S+ 1 154.0308 0.4
167.0386 C6H7N4S+ 1 167.0386 0.28
168.0463 C6H8N4S+ 1 168.0464 -0.47
169.0542 C6H9N4S+ 1 169.0542 0.04
171.9733 C5H3ClN3S+ 1 171.9731 1.03
172.9808 C5H4ClN3S+ 1 172.9809 -0.68
174.9728 C5H4ClN2OS+ 1 174.9727 0.53
203.0158 C6H8ClN4S+ 1 203.0153 2.6
206.0147 C6H9ClN3OS+ 1 206.0149 -0.91
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
54.0338 19455.3 6
57.0447 25808.9 8
63.9948 7539.7 2
70.995 59073.2 19
78.9402 10475.6 3
86.0059 79752.4 26
87.0137 5102.7 1
87.9951 4609.1 1
96.056 6540.7 2
97.0636 4403.2 1
98.0712 4312.6 1
108.0557 8556.4 2
109.0635 25370.1 8
110.0713 715841 242
111.0791 272443.6 92
112.0092 15634.1 5
113.0169 1404069.2 475
115.033 3386.5 1
118.959 6084.1 2
119.967 54465.6 18
121.9824 12072.4 4
125.082 12776.9 4
126.0116 8652.9 2
127.0199 44814.3 15
131.9671 2951472.1 999
132.9747 55740 18
135.0666 6159.6 2
138.0122 9627.8 3
142.0433 72191 24
143.0512 16043.3 5
145.9698 4311.9 1
146.9778 116811.8 39
147.9857 133448.2 45
149.9767 3243.8 1
152.0275 13027.3 4
153.023 57764.9 19
154.0308 7199.1 2
167.0386 57860.1 19
168.0463 128504.5 43
169.0542 955350.3 323
171.9733 15282 5
172.9808 50474.6 17
174.9728 115720.7 39
203.0158 3403.6 1
206.0147 5620.8 1
//
