ACCESSION: MSBNK-Eawag-EA293306
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03e9-0900000000-8cfb356d1b208b2d3d43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.66
  57.0447 C2H5N2+ 1 57.0447 -0.78
  58.9951 C2H3S+ 1 58.995 1.57
  59.9902 CH2NS+ 1 59.9902 -0.27
  61.9793 CHClN+ 1 61.9792 1.89
  63.995 CH3ClN+ 1 63.9949 2.76
  68.0371 C3H4N2+ 1 68.0369 3.68
  69.0447 C3H5N2+ 1 69.0447 0.08
  70.995 C3H3S+ 1 70.995 0.03
  78.0106 C2H5ClN+ 1 78.0105 1.88
  78.9403 CClS+ 1 78.9404 -0.57
  79.0292 C4H3N2+ 1 79.0291 1.59
  81.0446 C4H5N2+ 1 81.0447 -1.41
  82.0528 C4H6N2+ 1 82.0525 2.69
  83.0605 C4H7N2+ 1 83.0604 1.51
  86.0059 C3H4NS+ 1 86.0059 0.04
  87.0138 C3H5NS+ 1 87.0137 0.56
  87.9948 C3H3ClN+ 1 87.9949 -0.38
  90.0105 C3H5ClN+ 1 90.0105 -0.37
  95.9905 C4H2NS+ 1 95.9902 2.43
  96.0556 C4H6N3+ 1 96.0556 0.07
  97.04 C4H5N2O+ 2 97.0396 3.72
  97.0635 C4H7N3+ 1 97.0634 0.22
  98.0059 C4H4NS+ 1 98.0059 0.44
  98.0711 C4H8N3+ 1 98.0713 -2.08
  99.0011 C3H3N2S+ 1 99.0011 -0.66
  100.0093 C3H4N2S+ 1 100.009 2.99
  101.0167 C3H5N2S+ 1 101.0168 -0.85
  108.0557 C5H6N3+ 1 108.0556 0.34
  109.0636 C5H7N3+ 1 109.0634 1.3
  110.0713 C5H8N3+ 1 110.0713 0.51
  111.0791 C5H9N3+ 1 111.0791 0.1
  112.009 C4H4N2S+ 1 112.009 0
  113.0168 C4H5N2S+ 1 113.0168 0.13
  115.0323 C4H7N2S+ 1 115.0324 -1.18
  118.959 C3H2ClNS+ 1 118.9591 -1.09
  119.9669 C3H3ClNS+ 2 119.9669 0.22
  121.9823 C6H2OS+ 2 121.9821 1.83
  123.0668 C5H7N4+ 1 123.0665 1.93
  125.0823 C5H9N4+ 1 125.0822 0.86
  126.0121 C4H4N3S+ 1 126.012 0.28
  127.02 C4H5N3S+ 1 127.0199 1.18
  128.0274 C4H6N3S+ 1 128.0277 -2.54
  128.0405 C5H8N2S+ 1 128.0403 1.79
  131.9671 C4H3ClNS+ 1 131.9669 0.95
  132.9747 C4H4ClNS+ 1 132.9747 -0.3
  134.9545 C3H2ClNOS+ 1 134.954 3.31
  135.066 C6H7N4+ 1 135.0665 -3.57
  138.0119 C5H4N3S+ 1 138.012 -0.97
  142.0433 C5H8N3S+ 1 142.0433 -0.31
  143.0518 C5H9N3S+ 1 143.0512 4.69
  146.9778 C4H4ClN2S+ 1 146.9778 0.05
  147.9619 C4H3ClNOS+ 1 147.9618 0.62
  147.9857 C4H5ClN2S+ 1 147.9856 0.08
  152.028 C6H6N3S+ 1 152.0277 1.81
  153.0229 C5H5N4S+ 1 153.0229 -0.28
  154.031 C5H6N4S+ 1 154.0308 1.7
  167.0386 C6H7N4S+ 1 167.0386 0.04
  168.0469 C6H8N4S+ 1 168.0464 2.57
  169.0544 C6H9N4S+ 1 169.0542 0.98
  171.9731 C5H3ClN3S+ 1 171.9731 0.39
  172.9806 C5H4ClN3S+ 1 172.9809 -1.72
  174.9727 C5H4ClN2OS+ 1 174.9727 0.07
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  54.0338 28431.5 14
  57.0447 34709.9 17
  58.9951 3984.8 2
  59.9902 7464.6 3
  61.9793 3313 1
  63.995 3785.1 1
  68.0371 5206.6 2
  69.0447 21600.3 11
  70.995 164809.1 84
  78.0106 6184.8 3
  78.9403 13121.5 6
  79.0292 5253.5 2
  81.0446 8719.5 4
  82.0528 4560.1 2
  83.0605 12449.7 6
  86.0059 110487.5 56
  87.0138 9701.8 4
  87.9948 22033.5 11
  90.0105 6559.1 3
  95.9905 3422.5 1
  96.0556 30639.3 15
  97.04 4109 2
  97.0635 4961.8 2
  98.0059 4687.3 2
  98.0711 9208.9 4
  99.0011 11219.1 5
  100.0093 4408.5 2
  101.0167 6135.6 3
  108.0557 16183.2 8
  109.0636 17255.8 8
  110.0713 593805.9 303
  111.0791 387518.4 197
  112.009 15852 8
  113.0168 1264212.5 645
  115.0323 7328.8 3
  118.959 8897.4 4
  119.9669 63955.5 32
  121.9823 7191.8 3
  123.0668 3125.4 1
  125.0823 19016.7 9
  126.0121 27536.5 14
  127.02 22565.4 11
  128.0274 3125.5 1
  128.0405 3431.5 1
  131.9671 1957614.4 999
  132.9747 85595.7 43
  134.9545 6595.7 3
  135.066 5523.9 2
  138.0119 11925.3 6
  142.0433 51263.2 26
  143.0518 3892.4 1
  146.9778 88685.7 45
  147.9619 3273.6 1
  147.9857 56388.3 28
  152.028 4347 2
  153.0229 52834.5 26
  154.031 11485.6 5
  167.0386 43562.9 22
  168.0469 26321.2 13
  169.0544 206513.7 105
  171.9731 20105.6 10
  172.9806 13278.1 6
  174.9727 65376.3 33
//