ACCESSION: MSBNK-MSSJ-MSJ02798
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
DATE: 2023.10.22
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Clothianidin
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C6H8ClN5O2S
CH$EXACT_MASS: 249.008723
CH$SMILES: CNC(=N[N+](=O)[O-])NCC1=CN=C(S1)Cl
CH$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: CHEMSPIDER
184723
CH$LINK: INCHIKEY
PGOOBECODWQEAB-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:86287519
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution
MS$FOCUSED_ION: PRECURSOR_M/Z 250.016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03e9-5900000000-6e3c4a3ca244e7eb492f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
42.0336 44 [C2H7N-3H]+ 42.033826 0(5.38) N(C)C True
43.0287 57 [CH4N2-H]+ 43.029075 0(8.72) N=CN True
54.0337 138 [C3H7N-3H]+ 54.033826 0(2.34) C=CCN True
57.0443 119 [C2H6N2-H]+ 57.044723 0(7.42) N=CNC True
58.9948 40 [C2H4S-H]+ 58.994999 0(3.37) SC=C True
69.0446 71 [C3H8N2-3H]+ 69.044725 0(1.81) NC=CCN True
78.9401 60 [CH3ClS-3H]+ 78.940378 0(3.52) ClCS True
81.0447 52 [C4H8N2-3H]+ 81.044725 0(0.31) N=CNCC=C True
83.0601 78 [C4H8N2-H]+ 83.060375 0(3.31) N=CNCC=C True
86.0058 518 [C3H3NS+H]+ 86.005896 0(1.11) N1=CSC=C1 True
96.0557 360 [C4H9N3-3H]+ 96.05562 0(0.84) N=C(N)NCC=C True
98.0059 63 [C4H5NS-H]+ 98.005893 0(0.07) N1=CSC(=C1)C True
98.0707 40 [C4H9N3-H]+ 98.07127 0.001(5.81) N=C(N)NCC=C True
108.0555 58 [C5H11N3-5H]+ 108.055625 0(1.16) N=C(NC)NCC=C True
110.071 728 [C5H11N3-3H]+ 110.071275 0(2.5) N=C(NC)NCC=C True
113.0168 949 [C4H6N2S-H]+ 113.016796 0(0.04) N1=CSC(=C1)CN True
119.9669 123 [C3H2ClNS+H]+ 119.966925 0(0.2) ClC1=NC=CS1 True
131.9669 999 [C4H4ClNS-H]+ 131.966922 0(0.17) ClC1=NC=C(S1)C True
146.9782 77 [C4H5ClN2S-H]+ 146.977817 0(2.6) ClC1=NC=C(S1)CN True
153.0228 50 [C5H8N4S-3H]+ 153.022943 0(0.93) N=C(N)NCC=1SC=NC1 True
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
42.0336 1.3 44
43.0287 1.6 57
44.9792 6.7 236
54.0337 3.9 138
55.0411 1.2 41
57.0443 3.4 119
58.9948 1.1 40
69.0446 2.0 71
70.9948 9.0 317
78.9401 1.7 60
81.0447 1.5 52
83.0601 2.2 78
86.0058 14.7 518
87.9948 2.2 77
96.0557 10.2 360
98.0059 1.8 63
98.0707 1.1 40
99.0013 1.2 43
108.0555 1.6 58
110.071 20.7 728
111.0791 12.7 449
113.0168 27.0 949
119.9669 3.5 123
131.9669 28.4 999
132.9748 4.8 169
146.9782 2.2 77
153.0228 1.4 50
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