MassBank Record: MSBNK-Athens_Univ-AU232857
ACCESSION: MSBNK-Athens_Univ-AU232857
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2328
CH$NAME: Clothianidin
CH$NAME: n-[(2-Chloro-5-thiazolyl)methyl]-n`-methyl-n``-nitroguanidine
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: 249.0087232
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$LINK: CAS
15203-78-8
CH$LINK: KEGG
C18508
CH$LINK: PUBCHEM
CID:213027
CH$LINK: INCHIKEY
PGOOBECODWQEAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
184723
CH$LINK: COMPTOX
DTXSID2034465
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.832 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 248.0011
MS$FOCUSED_ION: PRECURSOR_M/Z 248.0014
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-014j-0940000000-bc4db0ff85c5a89f943c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.0267 CH6ClN5O- 3 139.0266 0.54
149.9999 C5H2N4S- 2 150.0006 -4.67
151.0088 C5H3N4S- 1 151.0084 2.88
165.0235 C6H5N4S- 1 165.024 -3.31
166.0314 C6H6N4S- 1 166.0319 -2.59
167.0204 C6H5N4[34]S- 1 167.0193 6.82
168.0208 C6H5ClN4- 2 168.0208 0.15
195.0208 C6H5N5OS- 1 195.022 -6.56
212.0256 C6H6N5O2S- 1 212.0248 3.83
248.0015 C6H7ClN5O2S- 1 248.0014 0.29
249.9997 C6H7[37]ClN5O2S- 1 249.9979 7.04
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
139.0267 1136 215
149.9999 1100 208
151.0088 564 106
165.0235 5272 999
166.0314 2008 380
167.0204 324 61
168.0208 800 151
195.0208 1228 232
212.0256 920 174
248.0015 4220 799
249.9997 1348 255
//