ACCESSION: MSBNK-Eawag-EA293308
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0gc0-0950000000-b4db646085ea86d8c0fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0712 C5H8N3+ 1 110.0713 -0.85
  113.0168 C4H5N2S+ 1 113.0168 -0.4
  119.9669 C3H3ClNS+ 2 119.9669 -0.12
  131.9669 C4H3ClNS+ 1 131.9669 -0.49
  143.0512 C5H9N3S+ 1 143.0512 0.21
  146.9777 C4H4ClN2S+ 1 146.9778 -0.63
  148.9934 C4H6ClN2S+ 1 148.9935 -0.49
  152.0273 C6H6N3S+ 1 152.0277 -2.6
  167.0385 C6H7N4S+ 1 167.0386 -0.44
  168.0464 C6H8N4S+ 1 168.0464 0.13
  169.0541 C6H9N4S+ 1 169.0542 -0.55
  172.9808 C5H4ClN3S+ 1 172.9809 -0.68
  174.9726 C5H4ClN2OS+ 1 174.9727 -1.02
  185.0492 C6H9N4OS+ 1 185.0492 0.44
  186.9965 C6H6ClN3S+ 1 186.9965 -0.04
  203.0152 C6H8ClN4S+ 1 203.0153 -0.3
  204.023 C6H9ClN4S+ 1 204.0231 -0.52
  206.0148 C6H9ClN3OS+ 1 206.0149 -0.47
  220.0177 C6H9ClN4OS+ 1 220.018 -1.37
  250.016 C6H9ClN5O2S+ 1 250.016 0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  110.0712 16158.5 9
  113.0168 96295.8 53
  119.9669 4117.3 2
  131.9669 1150637.4 643
  143.0512 12680.4 7
  146.9777 19787.3 11
  148.9934 6331.2 3
  152.0273 3700.7 2
  167.0385 2432.9 1
  168.0464 573519.4 320
  169.0541 1551182.6 866
  172.9808 32350.7 18
  174.9726 13234.2 7
  185.0492 5824.5 3
  186.9965 13366.5 7
  203.0152 23294.5 13
  204.023 114293.6 63
  206.0148 235499.4 131
  220.0177 26980.1 15
  250.016 1787647.2 999
//