ACCESSION: MSBNK-LCSB-LU005052
RECORD_TITLE: Clothianidin; LC-ESI-QFT; MS2; CE: 30; 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 3100
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3098
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14088786.93848
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-9200000000-2c0a49f11c38e1cf1d8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.54
57.9757 CNS- 1 57.9757 -0.5
61.0043 HN2O2- 1 61.0044 -0.14
83.9914 C3H2NS- 1 83.9913 0.42
85.0408 C3H5N2O- 1 85.0407 0.28
85.9996 CN3O2- 1 85.9996 -0.38
95.0251 C4H3N2O- 3 95.0251 0.2
111.0023 C4H3N2S- 2 111.0022 0.16
117.9524 C3HClNS- 1 117.9524 0.29
119.0364 C5H3N4- 1 119.0363 0.6
122.036 C5H4N3O- 2 122.036 0.36
125.9895 C4H2N2OS- 5 125.9893 1.16
129.0415 C3H5N4O2- 1 129.0418 -2.03
135.9974 C5H2N3S- 2 135.9975 -0.69
137.0054 C5H3N3S- 1 137.0053 0.9
138.0131 C5H4N3S- 1 138.0131 -0.08
139.0208 C5H5N3S- 1 139.021 -1.04
139.0262 C4H3N4O2- 2 139.0261 0.53
141.013 C5H5N2OS- 2 141.0128 1.43
149.0468 C6H5N4O- 1 149.0469 -0.61
150.0006 C5H2N4S- 2 150.0006 -0.04
151.0084 C5H3N4S- 1 151.0084 0.28
163.0089 C6H3N4S- 1 163.0084 2.89
165.0241 C6H5N4S- 1 165.024 0.12
166.0319 C6H6N4S- 1 166.0319 0.05
168.0238 C6H6N3OS- 1 168.0237 0.57
195.0221 C6H5N5OS- 1 195.022 0.4
212.0249 C6H6N5O2S- 1 212.0248 0.48
248.0014 C6H7ClN5O2S- 1 248.0014 0
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0301 92061.5 24
57.9757 3763123 999
61.0043 176346.5 46
83.9914 4180 1
85.0408 8885.6 2
85.9996 10630.9 2
95.0251 60156.6 15
111.0023 205854.4 54
117.9524 49179.8 13
119.0364 5751.6 1
122.036 36507.9 9
125.9895 6551.1 1
129.0415 5113.8 1
135.9974 6378.7 1
137.0054 6956.3 1
138.0131 6446.1 1
139.0208 8253.1 2
139.0262 31278.1 8
141.013 7959.8 2
149.0468 4007.4 1
150.0006 89640.5 23
151.0084 54100.4 14
163.0089 6463.1 1
165.0241 396443.6 105
166.0319 50089 13
168.0238 29982.9 7
195.0221 24390.2 6
212.0249 10717.1 2
248.0014 13989.8 3
//
