ACCESSION: MSBNK-LCSB-LU005005
RECORD_TITLE: Clothianidin; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 50
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6570
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6567
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 249.0087
CH$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 210880-92-5
CH$LINK: KEGG C18508
CH$LINK: PUBCHEM CID:213027
CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 184723

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.566 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 250.016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1291495.375
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 2.99.2

PK$SPLASH: splash10-03e9-2900000000-c17677c0c506719ce55d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 0.77
  57.0448 C2H5N2+ 1 57.0447 1.77
  61.0107 C2H5S+ 1 61.0106 0.74
  69.0447 C3H5N2+ 1 69.0447 -0.03
  70.9951 C3H3S+ 1 70.995 0.78
  78.9406 CClS+ 1 78.9404 3.44
  86.006 C3H4NS+ 1 86.0059 1.29
  96.0556 C4H6N3+ 2 96.0556 0.21
  110.0714 C5H8N3+ 1 110.0713 0.94
  111.0792 C5H9N3+ 1 111.0791 0.69
  113.0169 C4H5N2S+ 2 113.0168 0.51
  131.967 C4H3ClNS+ 1 131.9669 0.91
  132.975 C4H4ClNS+ 1 132.9747 1.84
  142.0434 C5H8N3S+ 1 142.0433 0.6
  146.978 C4H4ClN2S+ 1 146.9778 1.41
  169.0546 C6H9N4S+ 1 169.0542 2.07
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  54.0339 4771.3 69
  57.0448 4327.3 63
  61.0107 3875.4 56
  69.0447 3329.9 48
  70.9951 19831.1 289
  78.9406 2201.9 32
  86.006 10700 156
  96.0556 4958.4 72
  110.0714 36981.2 539
  111.0792 30810.3 449
  113.0169 62934.6 918
  131.967 68479.1 999
  132.975 2977.2 43
  142.0434 2634.2 38
  146.978 3401.5 49
  169.0546 5504.5 80
//