ACCESSION: MSBNK-MSSJ-MSJ02799
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-03dr-9500000000-844ec9795f0f6f7e61c1
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
42.0335 107 [C2H7N-3H]+ 42.033826 0(7.76) N(C)C True
43.0287 108 [CH4N2-H]+ 43.029075 0(8.72) N=CN True
54.0335 326 [C3H7N-3H]+ 54.033826 0(6.04) C=CCN True
57.0446 279 [C2H6N2-H]+ 57.044723 0(2.16) N=CNC True
58.9946 112 [C2H4S-H]+ 58.994999 0(6.76) SC=C True
61.9792 47 [CH2ClN-H]+ 61.979202 0(0.03) ClC=N True
69.0447 136 [C3H8N2-3H]+ 69.044725 0(0.36) NC=CCN True
78.9404 132 [CH3ClS-3H]+ 78.940378 0(0.28) ClCS True
79.029 63 [C4H8N2-5H]+ 79.029075 0(0.95) N=CNCC=C True
81.0445 78 [C4H8N2-3H]+ 81.044725 0(2.77) N=CNCC=C True
83.06 143 [C4H8N2-H]+ 83.060375 0(4.51) N=CNCC=C True
83.9901 130 [C3H3NS-H]+ 83.990245 0(1.73) N1=CSC=C1 True
86.0057 999 [C3H3NS+H]+ 86.005896 0(2.27) N1=CSC=C1 True
96.0555 796 [C4H9N3-3H]+ 96.05562 0(1.24) N=C(N)NCC=C True
98.0058 163 [C4H5NS-H]+ 98.005893 0(0.95) N1=CSC(=C1)C True
98.0713 62 [C4H9N3-H]+ 98.07127 0(0.31) N=C(N)NCC=C True
108.0558 71 [C5H11N3-5H]+ 108.055625 0(1.62) N=C(NC)NCC=C True
110.0713 876 [C5H11N3-3H]+ 110.071275 0(0.23) N=C(NC)NCC=C True
113.0167 755 [C4H6N2S-H]+ 113.016796 0(0.85) N1=CSC(=C1)CN True
119.967 150 [C3H2ClNS+H]+ 119.966925 0(0.63) ClC1=NC=CS1 True
131.967 706 [C4H4ClNS-H]+ 131.966922 0(0.59) ClC1=NC=C(S1)C True
146.977 62 [C4H5ClN2S-H]+ 146.977817 0.001(5.56) ClC1=NC=C(S1)CN True
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
42.0335 2.0 107
43.0287 2.0 108
44.9792 11.6 618
54.0335 6.1 326
55.0414 2.2 119
57.0446 5.2 279
58.9946 2.1 112
59.99 1.0 56
61.9792 0.9 47
69.0447 2.6 136
70.9949 9.4 501
71.9899 0.8 43
78.9404 2.5 132
79.029 1.2 63
81.0445 1.5 78
82.0521 0.8 41
83.06 2.7 143
83.9901 2.4 130
86.0057 18.7 999
87.9946 2.0 105
96.0555 14.9 796
98.0058 3.0 163
98.0713 1.2 62
99.001 1.1 58
108.0558 1.3 71
110.0713 16.4 876
111.0789 5.7 307
113.0167 14.1 755
119.967 2.8 150
126.0117 1.4 76
131.967 13.2 706
132.9748 3.3 177
146.977 1.2 62
//