ACCESSION: MSBNK-LCSB-LU005056
RECORD_TITLE: Clothianidin; LC-ESI-QFT; MS2; CE: 90; 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 3103
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3100
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 12.515 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 248.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11796912.17969
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: splash10-0a4i-9000000000-eddc71fe022640c22095
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.68
56.9804 C2HS- 1 56.9804 -0.48
57.9757 CNS- 1 57.9757 -0.5
61.0043 HN2O2- 1 61.0044 -0.14
64.0067 C3N2- 1 64.0067 -0.15
65.0146 C3HN2- 1 65.0145 1.14
79.0176 C3HN3- 1 79.0176 0.38
81.9757 C3NS- 1 81.9757 -0.5
83.9914 C3H2NS- 1 83.9913 0.33
85.9996 CN3O2- 1 85.9996 -0.03
90.0098 C4N3- 2 90.0098 -0.07
91.0175 C4HN3- 1 91.0176 -0.99
92.0254 C4H2N3- 2 92.0254 0.26
95.0251 C4H3N2O- 3 95.0251 -0.12
96.9865 C3HN2S- 2 96.9866 -0.98
107.0125 C4HN3O- 3 107.0125 0.35
111.0022 C4H3N2S- 2 111.0022 0.02
117.0208 C5HN4- 2 117.0207 1.06
117.9523 C3HClNS- 1 117.9524 -0.81
119.0361 C5H3N4- 1 119.0363 -1.64
122.9898 C4HN3S- 4 122.9897 1.49
123.9978 C4H2N3S- 4 123.9975 2.18
125.9894 C4H2N2OS- 5 125.9893 0.44
133.0519 C6H5N4- 1 133.052 -0.75
135.9976 C5H2N3S- 2 135.9975 0.88
148.9927 C5HN4S- 2 148.9927 -0.36
150.0006 C5H2N4S- 2 150.0006 0.17
165.024 C6H5N4S- 1 165.024 -0.25
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.0301 125140.5 53
56.9804 60925.1 26
57.9757 2336841 999
61.0043 88347.1 37
64.0067 6472 2
65.0146 4215.4 1
79.0176 27691 11
81.9757 8309 3
83.9914 7107.8 3
85.9996 2485.7 1
90.0098 18913.2 8
91.0175 2429.5 1
92.0254 26757.8 11
95.0251 5833.8 2
96.9865 4138.9 1
107.0125 5720.9 2
111.0022 40966.6 17
117.0208 12392.3 5
117.9523 15903.9 6
119.0361 3922.3 1
122.9898 10238.9 4
123.9978 2622.1 1
125.9894 2479.9 1
133.0519 3843.8 1
135.9976 4433.1 1
148.9927 57603.2 24
150.0006 62486.6 26
165.024 6173.9 2
//
