ACCESSION: MSBNK-LCSB-LU005055
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 3120
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3119
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 12.515 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 17506401.25293
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-9100000000-0f5e1df8ef9535d6d7a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.47
56.9804 C2HS- 1 56.9804 -0.75
57.9757 CNS- 1 57.9757 -0.3
61.0044 HN2O2- 1 61.0044 0.05
64.0067 C3N2- 1 64.0067 0.81
65.0145 C3HN2- 1 65.0145 -0.03
79.0176 C3HN3- 1 79.0176 -0.01
81.9756 C3NS- 1 81.9757 -1.06
83.9912 C3H2NS- 1 83.9913 -1.21
85.9997 CN3O2- 1 85.9996 0.86
86.0071 C3H4NS- 1 86.007 1.29
90.0098 C4N3- 1 90.0098 -0.15
91.0176 C4HN3- 1 91.0176 -0.32
92.0255 C4H2N3- 2 92.0254 0.59
95.0251 C4H3N2O- 3 95.0251 0.2
96.9865 C3HN2S- 2 96.9866 -0.9
107.0123 C4HN3O- 3 107.0125 -1.86
111.0023 C4H3N2S- 2 111.0022 0.23
117.0206 C5HN4- 1 117.0207 -0.44
117.9524 C3HClNS- 1 117.9524 0.42
119.0362 C5H3N4- 1 119.0363 -0.81
122.0356 C5H4N3O- 2 122.036 -2.77
122.9899 C4HN3S- 4 122.9897 1.55
123.9974 C4H2N3S- 3 123.9975 -0.96
125.9891 C4H2N2OS- 4 125.9893 -2.11
132.0445 C6H4N4- 1 132.0441 3.03
133.052 C6H5N4- 1 133.052 -0.06
135.9974 C5H2N3S- 2 135.9975 -0.35
138.013 C5H4N3S- 1 138.0131 -1.3
148.9928 C5HN4S- 2 148.9927 0.35
150.0006 C5H2N4S- 2 150.0006 -0.04
151.0085 C5H3N4S- 1 151.0084 0.99
163.0079 C6H3N4S- 1 163.0084 -3.28
165.024 C6H5N4S- 1 165.024 -0.25
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
55.0301 147727.3 56
56.9804 47679.1 18
57.9757 2620821.8 999
61.0044 122200.9 46
64.0067 4670.1 1
65.0145 3075.7 1
79.0176 19365.7 7
81.9756 3977.5 1
83.9912 5948.3 2
85.9997 3379.9 1
86.0071 2713.5 1
90.0098 15886.6 6
91.0176 3019 1
92.0255 31009.9 11
95.0251 10776.6 4
96.9865 3894 1
107.0123 3198.8 1
111.0023 77319.6 29
117.0206 7798 2
117.9524 42077.3 16
119.0362 8863.6 3
122.0356 3275.4 1
122.9899 13124.2 5
123.9974 4816.1 1
125.9891 3878.5 1
132.0445 4561.4 1
133.052 8566.3 3
135.9974 4274.8 1
138.013 3089.2 1
148.9928 51301.1 19
150.0006 166232.3 63
151.0085 5620.9 2
163.0079 2772.6 1
165.024 30252.1 11
//
