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
//