ACCESSION: MSBNK-MSSJ-MSJ02798
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-03e9-5900000000-6e3c4a3ca244e7eb492f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  42.0336 44 [C2H7N-3H]+ 42.033826 0(5.38) N(C)C True
  43.0287 57 [CH4N2-H]+ 43.029075 0(8.72) N=CN True
  54.0337 138 [C3H7N-3H]+ 54.033826 0(2.34) C=CCN True
  57.0443 119 [C2H6N2-H]+ 57.044723 0(7.42) N=CNC True
  58.9948 40 [C2H4S-H]+ 58.994999 0(3.37) SC=C True
  69.0446 71 [C3H8N2-3H]+ 69.044725 0(1.81) NC=CCN True
  78.9401 60 [CH3ClS-3H]+ 78.940378 0(3.52) ClCS True
  81.0447 52 [C4H8N2-3H]+ 81.044725 0(0.31) N=CNCC=C True
  83.0601 78 [C4H8N2-H]+ 83.060375 0(3.31) N=CNCC=C True
  86.0058 518 [C3H3NS+H]+ 86.005896 0(1.11) N1=CSC=C1 True
  96.0557 360 [C4H9N3-3H]+ 96.05562 0(0.84) N=C(N)NCC=C True
  98.0059 63 [C4H5NS-H]+ 98.005893 0(0.07) N1=CSC(=C1)C True
  98.0707 40 [C4H9N3-H]+ 98.07127 0.001(5.81) N=C(N)NCC=C True
  108.0555 58 [C5H11N3-5H]+ 108.055625 0(1.16) N=C(NC)NCC=C True
  110.071 728 [C5H11N3-3H]+ 110.071275 0(2.5) N=C(NC)NCC=C True
  113.0168 949 [C4H6N2S-H]+ 113.016796 0(0.04) N1=CSC(=C1)CN True
  119.9669 123 [C3H2ClNS+H]+ 119.966925 0(0.2) ClC1=NC=CS1 True
  131.9669 999 [C4H4ClNS-H]+ 131.966922 0(0.17) ClC1=NC=C(S1)C True
  146.9782 77 [C4H5ClN2S-H]+ 146.977817 0(2.6) ClC1=NC=C(S1)CN True
  153.0228 50 [C5H8N4S-3H]+ 153.022943 0(0.93) N=C(N)NCC=1SC=NC1 True
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  42.0336 1.3 44
  43.0287 1.6 57
  44.9792 6.7 236
  54.0337 3.9 138
  55.0411 1.2 41
  57.0443 3.4 119
  58.9948 1.1 40
  69.0446 2.0 71
  70.9948 9.0 317
  78.9401 1.7 60
  81.0447 1.5 52
  83.0601 2.2 78
  86.0058 14.7 518
  87.9948 2.2 77
  96.0557 10.2 360
  98.0059 1.8 63
  98.0707 1.1 40
  99.0013 1.2 43
  108.0555 1.6 58
  110.071 20.7 728
  111.0791 12.7 449
  113.0168 27.0 949
  119.9669 3.5 123
  131.9669 28.4 999
  132.9748 4.8 169
  146.9782 2.2 77
  153.0228 1.4 50
//