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
//