ACCESSION: MSBNK-Eawag-EA293314
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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$SPLASH: splash10-014i-0910000000-7dc6929ef431962e8e82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0713 C5H8N3+ 1 110.0713 -0.12
  113.0168 C4H5N2S+ 1 113.0168 -0.14
  119.9669 C3H3ClNS+ 2 119.9669 0.13
  131.9669 C4H3ClNS+ 1 131.9669 -0.41
  143.051 C5H9N3S+ 1 143.0512 -0.98
  146.9777 C4H4ClN2S+ 1 146.9778 -0.57
  148.9935 C4H6ClN2S+ 1 148.9935 0.45
  167.0384 C6H7N4S+ 1 167.0386 -0.98
  168.0464 C6H8N4S+ 1 168.0464 0.07
  169.0541 C6H9N4S+ 1 169.0542 -0.79
  172.9807 C5H4ClN3S+ 1 172.9809 -1.02
  174.9728 C5H4ClN2OS+ 1 174.9727 0.53
  185.0489 C6H9N4OS+ 1 185.0492 -1.23
  186.9964 C6H6ClN3S+ 1 186.9965 -0.63
  188.004 C6H7ClN3S+ 1 188.0044 -1.98
  203.0151 C6H8ClN4S+ 1 203.0153 -0.79
  204.023 C6H9ClN4S+ 1 204.0231 -0.62
  206.0148 C6H9ClN3OS+ 1 206.0149 -0.76
  220.0178 C6H9ClN4OS+ 1 220.018 -0.91
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  110.0713 7505.5 4
  113.0168 28737.3 18
  119.9669 6817.6 4
  131.9669 625484 408
  143.051 36040.4 23
  146.9777 16321.3 10
  148.9935 7208.4 4
  167.0384 4438.6 2
  168.0464 688754.2 449
  169.0541 1530997.8 999
  172.9807 34568 22
  174.9728 8731.4 5
  185.0489 7570.9 4
  186.9964 15163.5 9
  188.004 2319.4 1
  203.0151 51607.3 33
  204.023 133523.4 87
  206.0148 248026.9 161
  220.0178 115645.3 75
//