ACCESSION: MSBNK-LCSB-LU005004
RECORD_TITLE: Clothianidin; LC-ESI-QFT; MS2; CE: 60; 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 6580
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6577
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 1607410.375
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$SPLASH: splash10-03e9-0900000000-ab148c09e5495285459f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.37
  61.0106 C2H5S+ 1 61.0106 -0.58
  70.995 C3H3S+ 1 70.995 0.25
  78.9404 CClS+ 1 78.9404 0.92
  86.0058 C3H4NS+ 1 86.0059 -0.57
  110.0714 C5H8N3+ 1 110.0713 0.8
  111.0791 C5H9N3+ 1 111.0791 0.21
  113.0168 C4H5N2S+ 2 113.0168 0.31
  131.967 C4H3ClNS+ 1 131.9669 0.79
  132.9746 C4H4ClNS+ 1 132.9747 -1.49
  142.0433 C5H8N3S+ 1 142.0433 -0.04
  146.9779 C4H4ClN2S+ 1 146.9778 0.27
  147.9859 C4H5ClN2S+ 2 147.9856 1.83
  153.0229 C5H5N4S+ 1 153.0229 -0.03
  168.0465 C6H8N4S+ 1 168.0464 0.7
  169.0545 C6H9N4S+ 1 169.0542 1.26
  174.9727 C5H4ClN2OS+ 2 174.9727 -0.48
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0447 5707.4 52
  61.0106 4293.4 39
  70.995 9686.8 89
  78.9404 3169.4 29
  86.0058 5520.4 51
  110.0714 52015.9 482
  111.0791 24798.6 230
  113.0168 66709 618
  131.967 107703.3 999
  132.9746 2182.6 20
  142.0433 5629.9 52
  146.9779 6050.2 56
  147.9859 3460.6 32
  153.0229 2773.8 25
  168.0465 2958.8 27
  169.0545 35568.9 329
  174.9727 3901.7 36
//