ACCESSION: MSBNK-UFZ-WANA237825AF82PH
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Clothianidin
CH$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$EXACT_MASS: 249.008723176
CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=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 15203-78-8
CH$LINK: KEGG C18508
CH$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.688 min

MS$FOCUSED_ION: BASE_PEAK 230.0076
MS$FOCUSED_ION: PRECURSOR_M/Z 250.016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4023444.25
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 3.11.2

PK$SPLASH: splash10-03e9-1900000000-789ee718c7126ac571a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -1.21
  57.0447 C2H5N2+ 1 57.0447 -1.1
  70.9951 C3H3S+ 1 70.995 1.29
  86.0062 C3H4NS+ 1 86.0059 3.48
  96.0558 C4H6N3+ 1 96.0556 2.2
  110.0716 C5H8N3+ 1 110.0713 2.97
  111.0794 C5H9N3+ 1 111.0791 2.74
  113.0171 C4H5N2S+ 1 113.0168 2.67
  118.9593 C3H2ClNS+ 1 118.9591 2.05
  119.9673 C3H3ClNS+ 1 119.9669 2.99
  131.9673 C4H3ClNS+ 1 131.9669 2.65
  132.9751 C4H4ClNS+ 1 132.9747 2.64
  142.0435 C5H8N3S+ 1 142.0433 0.93
  146.9781 C4H4ClN2S+ 1 146.9778 1.83
  147.9859 C4H5ClN2S+ 1 147.9856 1.51
  153.0231 C5H5N4S+ 1 153.0229 1.22
  167.039 C6H7N4S+ 1 167.0386 2.56
  169.0545 C6H9N4S+ 1 169.0542 1.27
  174.9732 C5H4ClN2OS+ 1 174.9727 2.77
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  54.0338 4344.6 58
  57.0447 5127.6 68
  70.9951 23808 319
  86.0062 11558.6 155
  96.0558 5300.8 71
  110.0716 37542.2 504
  111.0794 29889.8 401
  113.0171 72030.6 967
  118.9593 1509.2 20
  119.9673 3532.8 47
  131.9673 74347.6 999
  132.9751 4297.3 57
  142.0435 2249.1 30
  146.9781 5054.3 67
  147.9859 1526.2 20
  153.0231 1754.9 23
  167.039 1411.4 18
  169.0545 4991.6 67
  174.9732 1442.7 19
//