ACCESSION: MSBNK-Eawag-EA293312
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03e9-0900000000-a7f86a20acc6b3487701
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.84
  57.0447 C2H5N2+ 1 57.0447 -0.78
  58.995 C2H3S+ 1 58.995 0.04
  59.9902 CH2NS+ 1 59.9902 -0.44
  63.9948 CH3ClN+ 1 63.9949 -0.05
  69.0447 C3H5N2+ 1 69.0447 0.08
  70.995 C3H3S+ 1 70.995 -0.39
  78.9404 CClS+ 1 78.9404 -0.19
  81.0447 C4H5N2+ 1 81.0447 -0.8
  82.0526 C4H6N2+ 1 82.0525 0.74
  83.0603 C4H7N2+ 1 83.0604 -0.78
  86.0058 C3H4NS+ 1 86.0059 -0.66
  87.0137 C3H5NS+ 1 87.0137 -0.25
  87.9948 C3H3ClN+ 2 87.9949 -1.06
  90.0105 C3H5ClN+ 2 90.0105 -0.59
  96.0555 C4H6N3+ 1 96.0556 -0.77
  97.0393 C4H5N2O+ 1 97.0396 -3.19
  97.0635 C4H7N3+ 1 97.0634 0.84
  98.0057 C4H4NS+ 1 98.0059 -2.31
  98.0711 C4H8N3+ 1 98.0713 -1.87
  99.001 C3H3N2S+ 1 99.0011 -1.67
  108.0555 C5H6N3+ 1 108.0556 -1.14
  109.0634 C5H7N3+ 1 109.0634 -0.72
  110.0712 C5H8N3+ 1 110.0713 -0.49
  111.079 C5H9N3+ 1 111.0791 -0.71
  112.0088 C4H4N2S+ 1 112.009 -1.34
  113.0167 C4H5N2S+ 1 113.0168 -0.49
  115.0323 C4H7N2S+ 1 115.0324 -1.44
  118.9592 C3H2ClNS+ 1 118.9591 0.93
  119.9668 C3H3ClNS+ 2 119.9669 -0.87
  125.0819 C5H9N4+ 1 125.0822 -2.02
  126.012 C4H4N3S+ 1 126.012 -0.27
  127.0198 C4H5N3S+ 1 127.0199 -0.47
  128.0402 C5H8N2S+ 1 128.0403 -0.55
  131.9668 C4H3ClNS+ 1 131.9669 -0.64
  132.9746 C4H4ClNS+ 1 132.9747 -0.97
  134.9542 C3H2ClNOS+ 1 134.954 1.68
  135.0667 C6H7N4+ 1 135.0665 0.94
  138.0121 C5H4N3S+ 1 138.012 0.11
  142.0432 C5H8N3S+ 1 142.0433 -1.3
  143.0505 C5H9N3S+ 1 143.0512 -4.54
  146.9777 C4H4ClN2S+ 1 146.9778 -1.04
  147.9855 C4H5ClN2S+ 1 147.9856 -0.93
  153.0228 C5H5N4S+ 1 153.0229 -1.2
  154.0306 C5H6N4S+ 1 154.0308 -1.09
  167.0385 C6H7N4S+ 1 167.0386 -0.8
  168.0461 C6H8N4S+ 1 168.0464 -2.19
  169.0541 C6H9N4S+ 1 169.0542 -0.85
  171.9729 C5H3ClN3S+ 1 171.9731 -0.77
  172.9806 C5H4ClN3S+ 1 172.9809 -1.6
  174.9726 C5H4ClN2OS+ 1 174.9727 -0.96
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  54.0338 11296.8 13
  57.0447 13108.3 15
  58.995 2235.3 2
  59.9902 3247.8 3
  63.9948 2515.1 2
  69.0447 7884.7 9
  70.995 70843.7 82
  78.9404 5853.3 6
  81.0447 3665.7 4
  82.0526 2072 2
  83.0603 5002.2 5
  86.0058 46120.3 53
  87.0137 3340.8 3
  87.9948 8586 9
  90.0105 2200.7 2
  96.0555 11895.8 13
  97.0393 2163 2
  97.0635 2648 3
  98.0057 2104.4 2
  98.0711 2658.9 3
  99.001 2908.6 3
  108.0555 8041.7 9
  109.0634 8615.3 10
  110.0712 266424.4 309
  111.079 165000.3 191
  112.0088 6394.1 7
  113.0167 550042.5 639
  115.0323 3112 3
  118.9592 3308.1 3
  119.9668 24416.3 28
  125.0819 7046.7 8
  126.012 9484.9 11
  127.0198 9189.6 10
  128.0402 2356.6 2
  131.9668 858936.7 999
  132.9746 39457.8 45
  134.9542 3118.1 3
  135.0667 2654.4 3
  138.0121 5421.1 6
  142.0432 22120.8 25
  143.0505 1633.8 1
  146.9777 39325.7 45
  147.9855 21855.3 25
  153.0228 21865.1 25
  154.0306 5212.8 6
  167.0385 16674.2 19
  168.0461 7543.5 8
  169.0541 83992.9 97
  171.9729 10659.3 12
  172.9806 5100.8 5
  174.9726 29247.3 34
//