ACCESSION: MSBNK-LCSB-LU005054
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 3091
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3089
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 12.515 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 15311591.30957
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-9200000000-9fda01bf67915aeb1dba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.95
56.9804 C2HS- 1 56.9804 -0.69
57.9756 CNS- 1 57.9757 -0.76
61.0043 HN2O2- 1 61.0044 -0.51
68.0143 C3H2NO- 2 68.0142 1.13
79.0175 C3HN3- 1 79.0176 -1.65
81.9756 C3NS- 1 81.9757 -0.97
83.9913 C3H2NS- 1 83.9913 -0.49
85.9997 CN3O2- 1 85.9996 0.59
86.0069 C3H4NS- 1 86.007 -1.64
90.0097 C4N3- 1 90.0098 -0.49
92.0255 C4H2N3- 2 92.0254 0.51
95.0251 C4H3N2O- 3 95.0251 -0.04
96.9866 C3HN2S- 1 96.9866 0.28
107.0126 C4HN3O- 3 107.0125 1.06
111.0022 C4H3N2S- 2 111.0022 -0.32
113.0176 C4H5N2S- 2 113.0179 -2.27
117.0205 C5HN4- 1 117.0207 -1.35
117.9523 C3HClNS- 1 117.9524 -0.23
119.0365 C5H3N4- 1 119.0363 1.37
122.036 C5H4N3O- 2 122.036 0.29
122.9897 C4HN3S- 4 122.9897 0.06
123.9974 C4H2N3S- 3 123.9975 -1.14
125.9893 C4H2N2OS- 5 125.9893 0.13
132.044 C6H4N4- 1 132.0441 -0.9
133.0518 C6H5N4- 1 133.052 -0.98
135.9974 C5H2N3S- 2 135.9975 -0.58
138.013 C5H4N3S- 1 138.0131 -0.85
148.9927 C5HN4S- 2 148.9927 -0.26
150.0005 C5H2N4S- 2 150.0006 -0.44
151.0082 C5H3N4S- 1 151.0084 -1.33
163.0083 C6H3N4S- 1 163.0084 -0.85
165.024 C6H5N4S- 1 165.024 -0.43
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
55.0301 147509.1 50
56.9804 24270 8
57.9756 2918033.5 999
61.0043 164118 56
68.0143 3879.1 1
79.0175 6173.7 2
81.9756 4528.7 1
83.9913 6036.1 2
85.9997 6786.8 2
86.0069 4875.6 1
90.0097 5932.3 2
92.0255 22454.6 7
95.0251 28608.6 9
96.9866 3005.4 1
107.0126 4426.8 1
111.0022 121373.1 41
113.0176 3689 1
117.0205 5377.5 1
117.9523 72026.2 24
119.0365 11086.7 3
122.036 15565 5
122.9897 10970.8 3
123.9974 5710.9 1
125.9893 3970.6 1
132.044 8539 2
133.0518 12492.6 4
135.9974 6417 2
138.013 7276.8 2
148.9927 34383.3 11
150.0005 291816.5 99
151.0082 17766.9 6
163.0083 5391.5 1
165.024 126083.6 43
//
