MassBank Record: MSBNK-MSSJ-MSJ02797
ACCESSION: MSBNK-MSSJ-MSJ02797
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-03e9-1900000000-8923ba018cf89e98824e
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
54.0337 33 [C3H7N-3H]+ 54.033826 0(2.34) C=CCN True
57.0446 35 [C2H6N2-H]+ 57.044723 0(2.16) N=CNC True
86.0058 139 [C3H3NS+H]+ 86.005896 0(1.11) N1=CSC=C1 True
96.0555 82 [C4H9N3-3H]+ 96.05562 0(1.24) N=C(N)NCC=C True
110.071 482 [C5H11N3-3H]+ 110.071275 0(2.5) N=C(NC)NCC=C True
113.0168 761 [C4H6N2S-H]+ 113.016796 0(0.04) N1=CSC(=C1)CN True
119.9666 48 [C3H2ClNS+H]+ 119.966925 0(2.71) ClC1=NC=CS1 True
131.9668 999 [C4H4ClNS-H]+ 131.966922 0(0.93) ClC1=NC=C(S1)C True
146.9775 69 [C4H5ClN2S-H]+ 146.977817 0(2.16) ClC1=NC=C(S1)CN True
169.054 176 [C6H10N4S-H]+ 169.054248 0(1.47) N=C(NC)NCC=1SC=NC1 True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
44.9792 2.9 37
54.0337 2.5 33
57.0446 2.7 35
70.9948 8.9 115
86.0058 10.8 139
96.0555 6.3 82
110.071 37.3 482
111.0789 26.7 345
113.0168 58.8 761
119.9666 3.7 48
131.9668 77.3 999
132.9744 5.4 69
146.9775 5.3 69
169.054 13.6 176
//