ACCESSION: MSBNK-Eawag-EA293304
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00lr-0900000000-267adad479f676a489fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.84
  57.0447 C2H5N2+ 1 57.0447 -0.43
  63.9946 CH3ClN+ 2 63.9949 -3.18
  69.0445 C3H5N2+ 1 69.0447 -3.4
  70.9949 C3H3S+ 1 70.995 -1.51
  78.9402 CClS+ 1 78.9404 -2.47
  86.0059 C3H4NS+ 1 86.0059 -0.31
  87.0136 C3H5NS+ 1 87.0137 -0.94
  109.0634 C5H7N3+ 1 109.0634 -0.63
  110.0713 C5H8N3+ 1 110.0713 0.24
  111.079 C5H9N3+ 1 111.0791 -0.8
  112.0085 C4H4N2S+ 1 112.009 -4.47
  113.0168 C4H5N2S+ 1 113.0168 0.13
  118.959 C3H2ClNS+ 1 118.9591 -1
  119.9668 C3H3ClNS+ 2 119.9669 -0.62
  121.9826 C3H5ClNS+ 2 121.9826 -0.2
  127.0198 C4H5N3S+ 1 127.0199 -0.47
  131.967 C4H3ClNS+ 1 131.9669 0.27
  132.9746 C4H4ClNS+ 1 132.9747 -0.9
  135.0666 C6H7N4+ 1 135.0665 0.57
  141.0352 C5H7N3S+ 1 141.0355 -1.91
  142.0434 C5H8N3S+ 1 142.0433 0.18
  143.0511 C5H9N3S+ 1 143.0512 -0.56
  146.9778 C4H4ClN2S+ 1 146.9778 -0.43
  147.9856 C4H5ClN2S+ 1 147.9856 -0.06
  148.9929 C4H6ClN2S+ 1 148.9935 -4.05
  152.0277 C6H6N3S+ 1 152.0277 -0.16
  153.0227 C5H5N4S+ 1 153.0229 -1.33
  167.0384 C6H7N4S+ 1 167.0386 -0.98
  168.0464 C6H8N4S+ 1 168.0464 0.13
  169.0544 C6H9N4S+ 1 169.0542 0.98
  171.9734 C5H3ClN3S+ 1 171.9731 1.91
  172.9809 C5H4ClN3S+ 1 172.9809 -0.04
  174.9727 C5H4ClN2OS+ 1 174.9727 -0.04
  203.0149 C6H8ClN4S+ 1 203.0153 -1.58
  204.0228 C6H9ClN4S+ 1 204.0231 -1.55
  206.015 C6H9ClN3OS+ 1 206.0149 0.11
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  54.0338 4264.5 1
  57.0447 17359.4 5
  63.9946 7018.4 2
  69.0445 4625 1
  70.9949 9650.3 2
  78.9402 3671 1
  86.0059 69533.5 20
  87.0136 3751 1
  109.0634 23960.6 6
  110.0713 425822.8 122
  111.079 59295.2 17
  112.0085 5483.1 1
  113.0168 1032884.7 297
  118.959 4082.7 1
  119.9668 37474.5 10
  121.9826 11447.5 3
  127.0198 21718.8 6
  131.967 3466426.7 999
  132.9746 21797.8 6
  135.0666 6668.7 1
  141.0352 6469.1 1
  142.0434 30170.2 8
  143.0511 35857 10
  146.9778 96547.6 27
  147.9856 160861.9 46
  148.9929 6322.8 1
  152.0277 12922.1 3
  153.0227 31404.3 9
  167.0384 50686 14
  168.0464 489337.4 141
  169.0544 2429696.8 700
  171.9734 5044.1 1
  172.9809 70950.8 20
  174.9727 165347.9 47
  203.0149 10262.8 2
  204.0228 33472 9
  206.015 24020.3 6
//