ACCESSION: MSBNK-MSSJ-MSJ02794
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 10V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-0uxr-0790000000-fe55773977ceb2852a80
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  131.9669 273 [C4H4ClNS-H]+ 131.966922 0(0.17) ClC1=NC=C(S1)C True
  168.0464 197 [C6H10N4S-2H]+ 168.046423 0(0.14) N=C(NC)NCC=1SC=NC1 False
  169.0541 526 [C6H10N4S-H]+ 169.054248 0(0.88) N=C(NC)NCC=1SC=NC1 True
  204.023 73 [C6H9ClN4S]+ 204.023103 0(0.5) ClC1=NC=C(S1)CNC(=N)NC False
  250.016 999 [C6H8ClN5O2S+H]+ 250.016004 0(0.02) O=[N+]([O-])N=C(NC)NCC=1SC(Cl)=NC1 True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  131.9669 119.0 273
  168.0464 85.8 197
  169.0541 229.6 526
  204.023 31.7 73
  206.0152 26.1 60
  220.0185 9.6 22
  250.016 435.9 999
//