ACCESSION: MSBNK-Eawag-EA293303
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0159-0900000000-9ca3af91e584f64d9608
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.9949 C3H3S+ 1 70.995 -0.95
  78.9406 CClS+ 1 78.9404 2.47
  86.0058 C3H4NS+ 1 86.0059 -0.77
  109.0632 C5H7N3+ 1 109.0634 -2.37
  110.0713 C5H8N3+ 1 110.0713 0.06
  111.0787 C5H9N3+ 1 111.0791 -3.41
  113.0168 C4H5N2S+ 1 113.0168 -0.4
  119.9668 C3H3ClNS+ 2 119.9669 -1.04
  131.9669 C4H3ClNS+ 1 131.9669 0.2
  142.0429 C5H8N3S+ 1 142.0433 -3.13
  143.051 C5H9N3S+ 1 143.0512 -0.98
  146.9779 C4H4ClN2S+ 1 146.9778 0.32
  147.962 C4H3ClNOS+ 1 147.9618 0.75
  147.9857 C4H5ClN2S+ 1 147.9856 0.21
  148.9934 C4H6ClN2S+ 1 148.9935 -0.49
  152.0276 C6H6N3S+ 1 152.0277 -0.62
  167.0387 C6H7N4S+ 1 167.0386 0.58
  168.0465 C6H8N4S+ 1 168.0464 0.25
  169.0543 C6H9N4S+ 1 169.0542 0.33
  172.9809 C5H4ClN3S+ 1 172.9809 -0.16
  174.9726 C5H4ClN2OS+ 1 174.9727 -0.5
  186.9966 C6H6ClN3S+ 1 186.9965 0.28
  188.0048 C6H7ClN3S+ 1 188.0044 2.12
  203.0157 C6H8ClN4S+ 1 203.0153 1.96
  204.0231 C6H9ClN4S+ 1 204.0231 -0.13
  206.0148 C6H9ClN3OS+ 1 206.0149 -0.47
  250.0161 C6H9ClN5O2S+ 1 250.016 0.2
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  70.9949 4593.7 1
  78.9406 4435.1 1
  86.0058 46422.3 11
  109.0632 11027.8 2
  110.0713 101062.6 25
  111.0787 5716.8 1
  113.0168 449504.5 113
  119.9668 21454.9 5
  131.9669 3918657.9 992
  142.0429 8604.3 2
  143.051 33089.4 8
  146.9779 67214.9 17
  147.962 9609.3 2
  147.9857 62688.9 15
  148.9934 22134.1 5
  152.0276 14562 3
  167.0387 22590.1 5
  168.0465 1030473.8 261
  169.0543 3943138.5 999
  172.9809 60790 15
  174.9726 133750.2 33
  186.9966 11113.3 2
  188.0048 7959.6 2
  203.0157 16509.1 4
  204.0231 167091.7 42
  206.0148 211779.3 53
  250.0161 139252.7 35
//