ACCESSION: MSBNK-UFZ-WANA2378213166PH
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-03e9-0900000000-46e68f052fe65c797510
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0337 C3H4N+ 1 54.0338 -2.55
  57.0447 C2H5N2+ 1 57.0447 -0.43
  70.9951 C3H3S+ 1 70.995 1.5
  86.0061 C3H4NS+ 1 86.0059 2.5
  109.0638 C5H7N3+ 1 109.0634 3.56
  110.0716 C5H8N3+ 1 110.0713 3.04
  111.0795 C5H9N3+ 1 111.0791 3.5
  113.0171 C4H5N2S+ 1 113.0168 2.88
  131.9673 C4H3ClNS+ 1 131.9669 2.88
  132.9752 C4H4ClNS+ 1 132.9747 3.21
  142.0438 C5H8N3S+ 1 142.0433 3.07
  146.9783 C4H4ClN2S+ 1 146.9778 3.49
  147.9862 C4H5ClN2S+ 1 147.9856 3.47
  153.0232 C5H5N4S+ 1 153.0229 1.42
  167.039 C6H7N4S+ 1 167.0386 2.38
  168.0472 C6H8N4S+ 1 168.0464 4.55
  169.0547 C6H9N4S+ 1 169.0542 2.54
  174.9731 C5H4ClN2OS+ 1 174.9727 1.82
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  54.0337 1467.6 15
  57.0447 1571.9 16
  70.9951 6932.1 74
  86.0061 3968.5 42
  109.0638 1464.4 15
  110.0716 38383.1 414
  111.0795 19269.2 208
  113.0171 61968.3 669
  131.9673 92485.8 999
  132.9752 1474.4 15
  142.0438 3449.1 37
  146.9783 4504.9 48
  147.9862 3125 33
  153.0232 2093.8 22
  167.039 2345.7 25
  168.0472 2409.2 26
  169.0547 23160.3 250
  174.9731 3886.9 41
//