ACCESSION: MSBNK-LCSB-LU005051
RECORD_TITLE: Clothianidin; LC-ESI-QFT; MS2; CE: 15; 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 3102
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17091980.78906
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-9200000000-510b06f5d4849ee01553
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.61
57.9757 CNS- 1 57.9757 -0.43
61.0044 HN2O2- 1 61.0044 -0.01
85.0407 C3H5N2O- 1 85.0407 -0.25
85.9997 CN3O2- 1 85.9996 0.68
95.0251 C4H3N2O- 3 95.0251 0.28
111.0023 C4H3N2S- 2 111.0022 0.09
117.9524 C3HClNS- 1 117.9524 0.61
122.036 C5H4N3O- 2 122.036 0.04
125.9895 C4H2N2OS- 5 125.9893 1.53
129.0418 C3H5N4O2- 1 129.0418 -0.26
135.9973 C5H2N3S- 2 135.9975 -1.47
137.0053 C5H3N3S- 1 137.0053 -0.21
138.0131 C5H4N3S- 1 138.0131 -0.3
139.021 C5H5N3S- 1 139.021 0.49
139.0262 C4H3N4O2- 2 139.0261 0.31
141.0127 C5H5N2OS- 2 141.0128 -0.84
149.0467 C6H5N4O- 1 149.0469 -1.02
150.0004 C5H2N4S- 2 150.0006 -1.36
151.0084 C5H3N4S- 1 151.0084 -0.02
163.0083 C6H3N4S- 1 163.0084 -0.76
164.0161 C6H4N4S- 1 164.0162 -0.55
165.024 C6H5N4S- 1 165.024 -0.06
166.0319 C6H6N4S- 1 166.0319 0.05
168.0237 C6H6N3OS- 1 168.0237 0.12
195.0219 C6H5N5OS- 1 195.022 -0.46
212.0248 C6H6N5O2S- 1 212.0248 0.34
248.0015 C6H7ClN5O2S- 1 248.0014 0.12
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
55.0301 55744.2 13
57.9757 4063431.8 999
61.0044 150957.3 37
85.0407 7205.3 1
85.9997 13371.6 3
95.0251 53472.9 13
111.0023 271319.8 66
117.9524 19689.9 4
122.036 52748.6 12
125.9895 6668.3 1
129.0418 15174.8 3
135.9973 4432.5 1
137.0053 7713.9 1
138.0131 8333.3 2
139.021 7586.9 1
139.0262 115750.6 28
141.0127 9501.2 2
149.0467 8478.5 2
150.0004 19975.9 4
151.0084 46108.7 11
163.0083 6414.1 1
164.0161 8476.9 2
165.024 356048.3 87
166.0319 185722.6 45
168.0237 86311.9 21
195.0219 91846.5 22
212.0248 99143.7 24
248.0015 305355.7 75
//
