MassBank Record: EA293313



 Clothianidin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA293313
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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: splash10-03e9-2900000000-94bcee7712c8cf6792f1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 54.0337 C3H4N+ 1 54.0338 -1.77 57.0447 C2H5N2+ 1 57.0447 -1.13 58.995 C2H3S+ 1 58.995 0.55 59.9902 CH2NS+ 1 59.9902 -0.77 61.9792 CHClN+ 1 61.9792 -0.7 68.0366 C3H4N2+ 1 68.0369 -4.11 69.0447 C3H5N2+ 1 69.0447 -0.94 70.995 C3H3S+ 1 70.995 -0.53 71.9902 C2H2NS+ 1 71.9902 -0.37 78.9403 CClS+ 1 78.9404 -1.2 79.0288 C4H3N2+ 1 79.0291 -2.97 81.0446 C4H5N2+ 1 81.0447 -1.66 82.0524 C4H6N2+ 1 82.0525 -2.07 83.0603 C4H7N2+ 1 83.0604 -0.66 83.9904 C3H2NS+ 1 83.9902 2.42 86.0058 C3H4NS+ 1 86.0059 -0.54 87.014 C3H5NS+ 1 87.0137 3.54 87.9948 C3H3ClN+ 1 87.9949 -0.49 95.0479 C4H5N3+ 1 95.0478 1.28 96.0556 C4H6N3+ 1 96.0556 -0.66 97.0398 C4H5N2O+ 2 97.0396 1.55 97.0635 C4H7N3+ 1 97.0634 0.53 98.0057 C4H4NS+ 1 98.0059 -1.8 98.0712 C4H8N3+ 1 98.0713 -0.34 99.0011 C3H3N2S+ 1 99.0011 -0.46 100.009 C3H4N2S+ 1 100.009 0.69 101.0167 C3H5N2S+ 1 101.0168 -0.95 108.0555 C5H6N3+ 1 108.0556 -0.87 109.0633 C5H7N3+ 1 109.0634 -1.45 110.0712 C5H8N3+ 1 110.0713 -0.67 111.079 C5H9N3+ 1 111.0791 -0.71 112.0089 C4H4N2S+ 1 112.009 -0.36 113.0167 C4H5N2S+ 1 113.0168 -0.49 115.0322 C4H7N2S+ 1 115.0324 -2.48 118.9586 C3H2ClNS+ 1 118.9591 -4.36 119.9668 C3H3ClNS+ 2 119.9669 -1.12 125.082 C5H9N4+ 1 125.0822 -1.46 126.0119 C4H4N3S+ 1 126.012 -0.75 127.0199 C4H5N3S+ 1 127.0199 0.63 131.9669 C4H3ClNS+ 1 131.9669 -0.49 132.9746 C4H4ClNS+ 1 132.9747 -0.97 138.0119 C5H4N3S+ 1 138.012 -1.26 142.0433 C5H8N3S+ 1 142.0433 -0.53 146.9777 C4H4ClN2S+ 1 146.9778 -0.91 147.9853 C4H5ClN2S+ 1 147.9856 -2.29 153.0228 C5H5N4S+ 1 153.0229 -0.94 167.0383 C6H7N4S+ 1 167.0386 -1.82 168.0469 C6H8N4S+ 1 168.0464 2.63 169.0543 C6H9N4S+ 1 169.0542 0.57 171.973 C5H3ClN3S+ 1 171.9731 -0.59 174.9725 C5H4ClN2OS+ 1 174.9727 -1.65 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 54.0337 9821.2 20 57.0447 18556.9 39 58.995 3682.6 7 59.9902 4503.5 9 61.9792 2806.2 5 68.0366 2008.7 4 69.0447 17506.1 36 70.995 97807.6 205 71.9902 1897.9 3 78.9403 8861.2 18 79.0288 2563.7 5 81.0446 6115 12 82.0524 3443.5 7 83.0603 7495.8 15 83.9904 1731.2 3 86.0058 75481.1 158 87.014 2047 4 87.9948 15192.7 31 95.0479 1810.1 3 96.0556 34064.4 71 97.0398 3330.1 7 97.0635 2267.7 4 98.0057 6693.1 14 98.0712 6220.1 13 99.0011 4901.5 10 100.009 2698 5 101.0167 2655.8 5 108.0555 8002.3 16 109.0633 4321.9 9 110.0712 176527.8 371 111.079 143583.8 302 112.0089 4307.2 9 113.0167 385645.7 811 115.0322 1971.4 4 118.9586 2053.6 4 119.9668 24905.9 52 125.082 3352.9 7 126.0119 14173.1 29 127.0199 3633.9 7 131.9669 474662.8 999 132.9746 43698 91 138.0119 3580.6 7 142.0433 8011.4 16 146.9777 27186.8 57 147.9853 7107.9 14 153.0228 15891.9 33 167.0383 10496.6 22 168.0469 2505.2 5 169.0543 19172.6 40 171.973 6968.3 14 174.9725 9717.1 20 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)