ACCESSION: MSBNK-Eawag-EA293307
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 7500
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$SPLASH: splash10-03e9-2900000000-24a283e3c9d329cefdab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -1.03
  57.0447 C2H5N2+ 1 57.0447 -0.43
  58.995 C2H3S+ 1 58.995 -0.64
  59.9903 CH2NS+ 1 59.9902 0.56
  61.9794 CHClN+ 1 61.9792 3.18
  63.9946 CH3ClN+ 2 63.9949 -3.96
  68.0371 C3H4N2+ 1 68.0369 3.24
  69.0447 C3H5N2+ 1 69.0447 0.22
  70.995 C3H3S+ 1 70.995 0.18
  71.9903 C2H2NS+ 1 71.9902 0.74
  78.0105 C2H5ClN+ 1 78.0105 -0.04
  78.9404 CClS+ 1 78.9404 0.7
  79.0289 C4H3N2+ 1 79.0291 -2.59
  81.0447 C4H5N2+ 1 81.0447 0.19
  82.0527 C4H6N2+ 1 82.0525 1.35
  83.0603 C4H7N2+ 1 83.0604 -0.9
  83.9902 C3H2NS+ 1 83.9902 -0.55
  86.0059 C3H4NS+ 1 86.0059 -0.08
  87.0139 C3H5NS+ 1 87.0137 1.48
  87.9948 C3H3ClN+ 1 87.9949 -0.04
  90.0101 C3H5ClN+ 2 90.0105 -4.7
  95.0479 C4H5N3+ 1 95.0478 1.28
  95.9902 C4H2NS+ 1 95.9902 -0.28
  96.0557 C4H6N3+ 1 96.0556 0.38
  97.0395 C4H5N2O+ 1 97.0396 -1.23
  97.0635 C4H7N3+ 1 97.0634 0.63
  98.0059 C4H4NS+ 1 98.0059 0.04
  98.0713 C4H8N3+ 1 98.0713 0.27
  99.0011 C3H3N2S+ 1 99.0011 -0.56
  100.0089 C3H4N2S+ 1 100.009 -0.71
  101.0169 C3H5N2S+ 1 101.0168 0.74
  108.0557 C5H6N3+ 1 108.0556 0.43
  109.0632 C5H7N3+ 1 109.0634 -2.28
  110.0713 C5H8N3+ 1 110.0713 0.24
  111.0791 C5H9N3+ 1 111.0791 -0.17
  112.009 C4H4N2S+ 1 112.009 0.17
  113.0168 C4H5N2S+ 1 113.0168 -0.23
  115.0324 C4H7N2S+ 1 115.0324 0.04
  118.9592 C3H2ClNS+ 1 118.9591 0.68
  119.9669 C3H3ClNS+ 2 119.9669 0.22
  123.0663 C5H7N4+ 1 123.0665 -1.57
  125.0821 C5H9N4+ 1 125.0822 -0.74
  126.012 C4H4N3S+ 1 126.012 -0.12
  127.0198 C4H5N3S+ 1 127.0199 -0.31
  128.0277 C4H6N3S+ 1 128.0277 -0.04
  131.967 C4H3ClNS+ 1 131.9669 0.65
  132.9747 C4H4ClNS+ 1 132.9747 -0.37
  134.9538 C3H2ClNOS+ 1 134.954 -1.88
  135.0664 C6H7N4+ 1 135.0665 -1.13
  138.0121 C5H4N3S+ 1 138.012 0.33
  142.0433 C5H8N3S+ 1 142.0433 -0.38
  146.9777 C4H4ClN2S+ 1 146.9778 -0.7
  147.9855 C4H5ClN2S+ 1 147.9856 -0.73
  153.023 C5H5N4S+ 1 153.0229 0.17
  154.0307 C5H6N4S+ 1 154.0308 -0.51
  167.0386 C6H7N4S+ 1 167.0386 -0.08
  169.0546 C6H9N4S+ 1 169.0542 1.87
  171.9728 C5H3ClN3S+ 1 171.9731 -1.76
  174.9726 C5H4ClN2OS+ 1 174.9727 -0.73
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  54.0338 25778.3 24
  57.0447 39459.8 36
  58.995 12532.5 11
  59.9903 7305.1 6
  61.9794 3856.8 3
  63.9946 2740.6 2
  68.0371 5914 5
  69.0447 39646.5 36
  70.995 224553.2 209
  71.9903 5934.5 5
  78.0105 3322.7 3
  78.9404 21164.1 19
  79.0289 8667.5 8
  81.0447 13611.6 12
  82.0527 6674.8 6
  83.0603 22144.4 20
  83.9902 8794.6 8
  86.0059 179210.9 166
  87.0139 5833.8 5
  87.9948 33363.9 31
  90.0101 3709.8 3
  95.0479 4094.4 3
  95.9902 4891.4 4
  96.0557 78429.4 73
  97.0395 8767 8
  97.0635 5405.1 5
  98.0059 14099.9 13
  98.0713 13355.5 12
  99.0011 13736.2 12
  100.0089 3885.5 3
  101.0169 7678.4 7
  108.0557 19158.9 17
  109.0632 8506.8 7
  110.0713 395938.9 368
  111.0791 323505.9 301
  112.009 8794.2 8
  113.0168 883424.8 822
  115.0324 7326.8 6
  118.9592 9186.1 8
  119.9669 57491.5 53
  123.0663 2748.7 2
  125.0821 7372.8 6
  126.012 28732 26
  127.0198 10632.4 9
  128.0277 3106.8 2
  131.967 1072678.5 999
  132.9747 103749.4 96
  134.9538 4288.5 3
  135.0664 3146.3 2
  138.0121 12674.4 11
  142.0433 19873.8 18
  146.9777 61461.4 57
  147.9855 15598.7 14
  153.023 41733.4 38
  154.0307 6341.2 5
  167.0386 26219.4 24
  169.0546 38615.1 35
  171.9728 12508.7 11
  174.9726 21991.8 20
//