ACCESSION: MSBNK-Eawag-EA293310
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00lr-0900000000-e68aed1b932305ad4d2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.84
  57.0447 C2H5N2+ 1 57.0447 -0.61
  63.9949 CH3ClN+ 1 63.9949 0.58
  69.0446 C3H5N2+ 1 69.0447 -1.66
  70.9949 C3H3S+ 1 70.995 -1.8
  86.0059 C3H4NS+ 1 86.0059 -0.42
  109.0636 C5H7N3+ 1 109.0634 0.93
  110.0713 C5H8N3+ 1 110.0713 -0.22
  111.0791 C5H9N3+ 1 111.0791 -0.17
  112.0091 C4H4N2S+ 1 112.009 1.42
  113.0168 C4H5N2S+ 1 113.0168 0.22
  119.9668 C3H3ClNS+ 2 119.9669 -0.7
  121.9824 C3H5ClNS+ 2 121.9826 -1.67
  127.0198 C4H5N3S+ 1 127.0199 -0.71
  131.9668 C4H3ClNS+ 1 131.9669 -0.64
  132.9746 C4H4ClNS+ 1 132.9747 -0.9
  141.0356 C5H7N3S+ 1 141.0355 0.64
  142.0433 C5H8N3S+ 1 142.0433 -0.6
  143.0511 C5H9N3S+ 1 143.0512 -0.49
  146.9778 C4H4ClN2S+ 1 146.9778 -0.43
  147.9856 C4H5ClN2S+ 1 147.9856 -0.6
  148.9933 C4H6ClN2S+ 1 148.9935 -1.03
  152.0276 C6H6N3S+ 1 152.0277 -0.89
  153.0228 C5H5N4S+ 1 153.0229 -0.68
  167.0386 C6H7N4S+ 1 167.0386 0.16
  168.0464 C6H8N4S+ 1 168.0464 -0.35
  169.0542 C6H9N4S+ 1 169.0542 -0.2
  172.9808 C5H4ClN3S+ 1 172.9809 -0.45
  174.9726 C5H4ClN2OS+ 1 174.9727 -0.67
  188.0043 C6H7ClN3S+ 1 188.0044 -0.54
  203.0153 C6H8ClN4S+ 1 203.0153 -0.01
  204.0228 C6H9ClN4S+ 1 204.0231 -1.31
  206.0148 C6H9ClN3OS+ 1 206.0149 -0.76
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  54.0338 2000.2 1
  57.0447 6447.7 4
  63.9949 2005.2 1
  69.0446 2013.1 1
  70.9949 3294.5 2
  86.0059 33198.3 22
  109.0636 6130.2 4
  110.0713 175123.3 116
  111.0791 21745.9 14
  112.0091 1625.3 1
  113.0168 465917.1 309
  119.9668 16294.5 10
  121.9824 4787.5 3
  127.0198 8956.8 5
  131.9668 1501760.6 999
  132.9746 8821.6 5
  141.0356 4001.7 2
  142.0433 14634.9 9
  143.0511 14692.9 9
  146.9778 46935.7 31
  147.9856 66596.3 44
  148.9933 4057.2 2
  152.0276 5626.1 3
  153.0228 14917 9
  167.0386 23066.3 15
  168.0464 209313.1 139
  169.0542 1076231.3 715
  172.9808 31025.5 20
  174.9726 75482.2 50
  188.0043 2872.2 1
  203.0153 4850.5 3
  204.0228 16851.6 11
  206.0148 10265.3 6
//