ACCESSION: MSBNK-Eawag-EA293309
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0159-0900000000-18a295ef4d91fb64684f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.9951 C3H3S+ 1 70.995 0.88
  86.0059 C3H4NS+ 1 86.0059 -0.42
  109.0634 C5H7N3+ 1 109.0634 -0.17
  110.0712 C5H8N3+ 1 110.0713 -0.49
  113.0168 C4H5N2S+ 1 113.0168 -0.23
  119.9669 C3H3ClNS+ 2 119.9669 -0.03
  121.9823 C6H2OS+ 2 121.9821 1.75
  131.9668 C4H3ClNS+ 1 131.9669 -0.94
  142.0431 C5H8N3S+ 1 142.0433 -1.79
  143.0511 C5H9N3S+ 1 143.0512 -0.35
  146.9778 C4H4ClN2S+ 1 146.9778 -0.43
  147.9615 C4H3ClNOS+ 1 147.9618 -2.09
  147.9855 C4H5ClN2S+ 1 147.9856 -0.87
  148.9933 C4H6ClN2S+ 1 148.9935 -1.23
  152.0274 C6H6N3S+ 1 152.0277 -2
  153.0224 C5H5N4S+ 1 153.0229 -3.62
  167.0386 C6H7N4S+ 1 167.0386 -0.02
  168.0464 C6H8N4S+ 1 168.0464 -0.05
  169.0541 C6H9N4S+ 1 169.0542 -0.91
  172.9809 C5H4ClN3S+ 1 172.9809 -0.22
  174.9726 C5H4ClN2OS+ 1 174.9727 -0.96
  186.9965 C6H6ClN3S+ 1 186.9965 -0.41
  188.0044 C6H7ClN3S+ 1 188.0044 0.04
  203.0153 C6H8ClN4S+ 1 203.0153 0.24
  204.023 C6H9ClN4S+ 1 204.0231 -0.62
  206.0148 C6H9ClN3OS+ 1 206.0149 -0.52
  250.016 C6H9ClN5O2S+ 1 250.016 -0.2
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  70.9951 2037.1 1
  86.0059 19509.7 10
  109.0634 4929.9 2
  110.0712 42982.3 23
  113.0168 235650.7 126
  119.9669 9125.6 4
  121.9823 2967.7 1
  131.9668 1856401.7 999
  142.0431 3668.4 1
  143.0511 16862.6 9
  146.9778 32161 17
  147.9615 4178.4 2
  147.9855 26076 14
  148.9933 11607 6
  152.0274 6412.2 3
  153.0224 2872.7 1
  167.0386 11814.9 6
  168.0464 485017.5 261
  169.0541 1799300.7 968
  172.9809 26717.1 14
  174.9726 62112 33
  186.9965 6786.9 3
  188.0044 4607.3 2
  203.0153 10074.1 5
  204.023 72853.2 39
  206.0148 96703.6 52
  250.016 64831.7 34
//