ACCESSION: MSBNK-Eawag-EA293301
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-014i-0910000000-e888bdd6616cad7e75cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0715 C5H8N3+ 1 110.0713 1.78
  113.0168 C4H5N2S+ 1 113.0168 0.22
  119.9669 C3H3ClNS+ 2 119.9669 -0.03
  131.9671 C4H3ClNS+ 1 131.9669 1.1
  143.0512 C5H9N3S+ 1 143.0512 0.21
  146.9777 C4H4ClN2S+ 1 146.9778 -0.5
  148.9937 C4H6ClN2S+ 1 148.9935 1.45
  167.0383 C6H7N4S+ 1 167.0386 -2
  168.0466 C6H8N4S+ 1 168.0464 1.32
  169.0542 C6H9N4S+ 1 169.0542 -0.26
  172.9808 C5H4ClN3S+ 1 172.9809 -0.5
  174.9729 C5H4ClN2OS+ 1 174.9727 1.04
  185.049 C6H9N4OS+ 1 185.0492 -0.75
  186.9966 C6H6ClN3S+ 1 186.9965 0.17
  188.0043 C6H7ClN3S+ 1 188.0044 -0.65
  203.0153 C6H8ClN4S+ 1 203.0153 0.24
  204.0231 C6H9ClN4S+ 1 204.0231 0.12
  206.015 C6H9ClN3OS+ 1 206.0149 0.16
  220.018 C6H9ClN4OS+ 1 220.018 0.09
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  110.0715 44696.8 5
  113.0168 174608.8 21
  119.9669 32405.8 4
  131.9671 3203277.2 402
  143.0512 197027.4 24
  146.9777 99115.3 12
  148.9937 38077.1 4
  167.0383 21133.8 2
  168.0466 3571110.7 448
  169.0542 7945806.6 999
  172.9808 196296.6 24
  174.9729 51320.2 6
  185.049 47588.6 5
  186.9966 99723.9 12
  188.0043 20775.4 2
  203.0153 265325 33
  204.0231 644328.9 81
  206.015 1309164.6 164
  220.018 571464.5 71
//