MassBank Record: MSBNK-MSSJ-MSJ02796
ACCESSION: MSBNK-MSSJ-MSJ02796
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-02ai-0900000000-2000b6139574ef5ffe4a
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
86.0057 50 [C3H3NS+H]+ 86.005896 0(2.27) N1=CSC=C1 True
110.0712 324 [C5H11N3-3H]+ 110.071275 0(0.68) N=C(NC)NCC=C True
113.0168 504 [C4H6N2S-H]+ 113.016796 0(0.04) N1=CSC(=C1)CN True
131.9668 999 [C4H4ClNS-H]+ 131.966922 0(0.93) ClC1=NC=C(S1)C True
142.0434 34 [C5H7N3S+H]+ 142.043348 0(0.36) N=CNCC=1SC=NC1 True
146.9778 57 [C4H5ClN2S-H]+ 146.977817 0(0.12) ClC1=NC=C(S1)CN True
168.0465 74 [C6H10N4S-2H]+ 168.046423 0(0.46) N=C(NC)NCC=1SC=NC1 False
169.0541 604 [C6H10N4S-H]+ 169.054248 0(0.88) N=C(NC)NCC=1SC=NC1 True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
70.995 2.6 26
86.0057 5.0 50
110.0712 32.3 324
111.0792 14.8 149
113.0168 50.1 504
131.9668 99.4 999
142.0434 3.4 34
146.9778 5.7 57
147.986 3.5 35
168.0465 7.4 74
169.0541 60.1 604
174.9725 5.8 58
//