ACCESSION: MSBNK-UFZ-WANA2378237762PH
RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-03e9-1900000000-bff51c672ee31af7fcc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0337 C3H4N+ 1 54.0338 -1.57
  57.0446 C2H5N2+ 1 57.0447 -3.04
  70.995 C3H3S+ 1 70.995 0.1
  86.006 C3H4NS+ 1 86.0059 1.53
  96.0558 C4H6N3+ 1 96.0556 2.05
  109.0635 C5H7N3+ 1 109.0634 0.13
  110.0715 C5H8N3+ 1 110.0713 1.86
  111.0793 C5H9N3+ 1 111.0791 1.85
  113.017 C4H5N2S+ 1 113.0168 1.8
  118.9594 C3H2ClNS+ 1 118.9591 2.57
  119.9672 C3H3ClNS+ 1 119.9669 2.35
  131.9671 C4H3ClNS+ 1 131.9669 1.61
  132.9749 C4H4ClNS+ 1 132.9747 1.37
  142.0439 C5H8N3S+ 1 142.0433 3.93
  146.9781 C4H4ClN2S+ 1 146.9778 1.83
  147.9861 C4H5ClN2S+ 1 147.9856 3.05
  153.023 C5H5N4S+ 1 153.0229 0.32
  167.0392 C6H7N4S+ 1 167.0386 3.47
  169.0545 C6H9N4S+ 1 169.0542 1.54
  174.9731 C5H4ClN2OS+ 1 174.9727 2.25
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  54.0337 2401.6 29
  57.0446 3419.5 41
  70.995 13209.1 160
  86.006 6195.7 75
  96.0558 3288.8 39
  109.0635 1750.7 21
  110.0715 36501.4 442
  111.0793 27026 327
  113.017 72095.9 873
  118.9594 1593.2 19
  119.9672 3013.3 36
  131.9671 82457.8 999
  132.9749 3423.6 41
  142.0439 2989.5 36
  146.9781 4740.2 57
  147.9861 3017.1 36
  153.023 3019.5 36
  167.0392 1886.8 22
  169.0545 10056 121
  174.9731 1636.2 19
//