ACCESSION: MSBNK-Eawag-EA293313
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03e9-2900000000-94bcee7712c8cf6792f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0337 C3H4N+ 1 54.0338 -1.77
  57.0447 C2H5N2+ 1 57.0447 -1.13
  58.995 C2H3S+ 1 58.995 0.55
  59.9902 CH2NS+ 1 59.9902 -0.77
  61.9792 CHClN+ 1 61.9792 -0.7
  68.0366 C3H4N2+ 1 68.0369 -4.11
  69.0447 C3H5N2+ 1 69.0447 -0.94
  70.995 C3H3S+ 1 70.995 -0.53
  71.9902 C2H2NS+ 1 71.9902 -0.37
  78.9403 CClS+ 1 78.9404 -1.2
  79.0288 C4H3N2+ 1 79.0291 -2.97
  81.0446 C4H5N2+ 1 81.0447 -1.66
  82.0524 C4H6N2+ 1 82.0525 -2.07
  83.0603 C4H7N2+ 1 83.0604 -0.66
  83.9904 C3H2NS+ 1 83.9902 2.42
  86.0058 C3H4NS+ 1 86.0059 -0.54
  87.014 C3H5NS+ 1 87.0137 3.54
  87.9948 C3H3ClN+ 1 87.9949 -0.49
  95.0479 C4H5N3+ 1 95.0478 1.28
  96.0556 C4H6N3+ 1 96.0556 -0.66
  97.0398 C4H5N2O+ 2 97.0396 1.55
  97.0635 C4H7N3+ 1 97.0634 0.53
  98.0057 C4H4NS+ 1 98.0059 -1.8
  98.0712 C4H8N3+ 1 98.0713 -0.34
  99.0011 C3H3N2S+ 1 99.0011 -0.46
  100.009 C3H4N2S+ 1 100.009 0.69
  101.0167 C3H5N2S+ 1 101.0168 -0.95
  108.0555 C5H6N3+ 1 108.0556 -0.87
  109.0633 C5H7N3+ 1 109.0634 -1.45
  110.0712 C5H8N3+ 1 110.0713 -0.67
  111.079 C5H9N3+ 1 111.0791 -0.71
  112.0089 C4H4N2S+ 1 112.009 -0.36
  113.0167 C4H5N2S+ 1 113.0168 -0.49
  115.0322 C4H7N2S+ 1 115.0324 -2.48
  118.9586 C3H2ClNS+ 1 118.9591 -4.36
  119.9668 C3H3ClNS+ 2 119.9669 -1.12
  125.082 C5H9N4+ 1 125.0822 -1.46
  126.0119 C4H4N3S+ 1 126.012 -0.75
  127.0199 C4H5N3S+ 1 127.0199 0.63
  131.9669 C4H3ClNS+ 1 131.9669 -0.49
  132.9746 C4H4ClNS+ 1 132.9747 -0.97
  138.0119 C5H4N3S+ 1 138.012 -1.26
  142.0433 C5H8N3S+ 1 142.0433 -0.53
  146.9777 C4H4ClN2S+ 1 146.9778 -0.91
  147.9853 C4H5ClN2S+ 1 147.9856 -2.29
  153.0228 C5H5N4S+ 1 153.0229 -0.94
  167.0383 C6H7N4S+ 1 167.0386 -1.82
  168.0469 C6H8N4S+ 1 168.0464 2.63
  169.0543 C6H9N4S+ 1 169.0542 0.57
  171.973 C5H3ClN3S+ 1 171.9731 -0.59
  174.9725 C5H4ClN2OS+ 1 174.9727 -1.65
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  54.0337 9821.2 20
  57.0447 18556.9 39
  58.995 3682.6 7
  59.9902 4503.5 9
  61.9792 2806.2 5
  68.0366 2008.7 4
  69.0447 17506.1 36
  70.995 97807.6 205
  71.9902 1897.9 3
  78.9403 8861.2 18
  79.0288 2563.7 5
  81.0446 6115 12
  82.0524 3443.5 7
  83.0603 7495.8 15
  83.9904 1731.2 3
  86.0058 75481.1 158
  87.014 2047 4
  87.9948 15192.7 31
  95.0479 1810.1 3
  96.0556 34064.4 71
  97.0398 3330.1 7
  97.0635 2267.7 4
  98.0057 6693.1 14
  98.0712 6220.1 13
  99.0011 4901.5 10
  100.009 2698 5
  101.0167 2655.8 5
  108.0555 8002.3 16
  109.0633 4321.9 9
  110.0712 176527.8 371
  111.079 143583.8 302
  112.0089 4307.2 9
  113.0167 385645.7 811
  115.0322 1971.4 4
  118.9586 2053.6 4
  119.9668 24905.9 52
  125.082 3352.9 7
  126.0119 14173.1 29
  127.0199 3633.9 7
  131.9669 474662.8 999
  132.9746 43698 91
  138.0119 3580.6 7
  142.0433 8011.4 16
  146.9777 27186.8 57
  147.9853 7107.9 14
  153.0228 15891.9 33
  167.0383 10496.6 22
  168.0469 2505.2 5
  169.0543 19172.6 40
  171.973 6968.3 14
  174.9725 9717.1 20
//