ACCESSION: MSBNK-Eawag-EA293302
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0gc0-0950000000-4d74d9f32d571451793f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0058 C3H4NS+ 1 86.0059 -1.12
  110.0712 C5H8N3+ 1 110.0713 -1.03
  113.0166 C4H5N2S+ 1 113.0168 -1.47
  131.967 C4H3ClNS+ 1 131.9669 0.27
  142.0431 C5H8N3S+ 1 142.0433 -1.44
  143.0513 C5H9N3S+ 1 143.0512 0.84
  146.9777 C4H4ClN2S+ 1 146.9778 -1.04
  147.962 C4H3ClNOS+ 1 147.9618 1.36
  148.9934 C4H6ClN2S+ 1 148.9935 -0.42
  152.0281 C6H6N3S+ 1 152.0277 2.47
  167.0386 C6H7N4S+ 1 167.0386 0.1
  168.0464 C6H8N4S+ 1 168.0464 -0.29
  169.0542 C6H9N4S+ 1 169.0542 -0.02
  172.9808 C5H4ClN3S+ 1 172.9809 -0.62
  174.9728 C5H4ClN2OS+ 1 174.9727 0.53
  185.0497 C6H9N4OS+ 1 185.0492 2.82
  186.9965 C6H6ClN3S+ 1 186.9965 -0.25
  203.0153 C6H8ClN4S+ 1 203.0153 0.19
  204.0229 C6H9ClN4S+ 1 204.0231 -0.96
  206.0148 C6H9ClN3OS+ 1 206.0149 -0.67
  220.0179 C6H9ClN4OS+ 1 220.018 -0.5
  250.0161 C6H9ClN5O2S+ 1 250.016 0.2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  86.0058 5299.9 1
  110.0712 35735.6 9
  113.0166 185206.8 47
  131.967 2376286.9 615
  142.0431 6706 1
  143.0513 28259.9 7
  146.9777 52618.1 13
  147.962 4644.9 1
  148.9934 12247.4 3
  152.0281 6628 1
  167.0386 5634.3 1
  168.0464 1161290.1 300
  169.0542 3285730 851
  172.9808 65299.1 16
  174.9728 32865.7 8
  185.0497 9689.3 2
  186.9965 25338.6 6
  203.0153 50114.3 12
  204.0229 263839.4 68
  206.0148 477497 123
  220.0179 67936.1 17
  250.0161 3857045.8 999
//