ACCESSION: MSBNK-Athens_Univ-AU232806
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; CE: Ramp 19.8-29.7 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.8-29.7 eV
AC$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 4.878 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 250.0153
MS$FOCUSED_ION: PRECURSOR_M/Z 250.016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0159-0900000000-61c3f3385768d38bfe5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0442 C2H5N2+ 1 57.0447 -9.18
70.9946 C3H3S+ 1 70.995 -5.74
86.0058 C3H4NS+ 1 86.0059 -1.08
110.0723 C5H8N3+ 1 110.0713 9.44
111.0787 C5H9N3+ 1 111.0791 -3.83
113.0174 C6H6Cl+ 2 113.0153 19.43
114.0202 C5[13]CH6Cl+ 1 114.0192 9.15
119.9653 C6OS+ 2 119.9664 -9.78
127.0178 C6H6ClN+ 2 127.0183 -4.41
131.966 C4H3ClNS+ 1 131.9669 -7.15
132.9697 C3[13]CH3ClNS+ 1 132.9708 -8.24
133.9633 C4H3[37]ClNS+ 1 133.9645 -9.45
134.9663 C4H4ClOS+ 2 134.9666 -1.88
142.0421 C5H8N3S+ 2 142.0433 -8.58
143.05 C5H9N3S+ 2 143.0512 -8.14
146.976 C4H4ClN2S+ 1 146.9778 -12.15
147.9846 C4H5ClN2S+ 2 147.9856 -7.02
148.9738 C4H4[37]ClN2S+ 1 148.9754 -10.93
148.9888 C2H2ClN4O2+ 2 148.9861 18.06
149.9809 C4H5[37]ClN2S+ 1 149.9832 -15.91
153.022 C5H5N4S+ 1 153.0229 -5.92
159.9708 C4H3ClN3S+ 2 159.9731 -14.1
167.0375 C6H7N4S+ 1 167.0386 -6.81
168.0452 C6H8N4S+ 1 168.0464 -7.22
169.0531 C6H9N4S+ 1 169.0542 -6.6
170.0553 C5[13]CH9N4S+ 1 170.0581 -16.83
171.0493 C6H9N4[34]S+ 1 171.0506 -7.7
172.9798 C5H4ClN3S+ 2 172.9809 -6.23
174.9717 C3H2ClN5S+ 2 174.9714 1.97
176.9679 C3H2[37]ClN5S+ 1 176.969 -6.26
204.0225 C6H9ClN4S+ 1 204.0231 -3.17
206.0158 C6H9ClN3OS+ 1 206.0149 4.08
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
57.0442 2680 19
70.9946 1544 11
86.0058 1140 8
110.0723 5992 43
111.0787 1932 14
113.0174 14668 106
114.0202 1000 7
119.9653 1148 8
127.0178 1276 9
131.966 96836 705
132.9697 5816 42
133.9633 34136 248
134.9663 1008 7
142.0421 2836 20
143.05 1924 14
146.976 6384 46
147.9846 6816 49
148.9738 1912 13
148.9888 852 6
149.9809 1640 11
153.022 2864 20
159.9708 728 5
167.0375 3528 25
168.0452 30496 222
169.0531 137040 999
170.0553 8228 59
171.0493 3736 27
172.9798 3488 25
174.9717 8004 58
176.9679 2012 14
204.0225 2644 19
206.0158 3312 24
//
