ACCESSION: MSBNK-MSSJ-MSJ02799
RECORD_TITLE: Clothianidin; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-03dr-9500000000-844ec9795f0f6f7e61c1
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  42.0335 107 [C2H7N-3H]+ 42.033826 0(7.76) N(C)C True
  43.0287 108 [CH4N2-H]+ 43.029075 0(8.72) N=CN True
  54.0335 326 [C3H7N-3H]+ 54.033826 0(6.04) C=CCN True
  57.0446 279 [C2H6N2-H]+ 57.044723 0(2.16) N=CNC True
  58.9946 112 [C2H4S-H]+ 58.994999 0(6.76) SC=C True
  61.9792 47 [CH2ClN-H]+ 61.979202 0(0.03) ClC=N True
  69.0447 136 [C3H8N2-3H]+ 69.044725 0(0.36) NC=CCN True
  78.9404 132 [CH3ClS-3H]+ 78.940378 0(0.28) ClCS True
  79.029 63 [C4H8N2-5H]+ 79.029075 0(0.95) N=CNCC=C True
  81.0445 78 [C4H8N2-3H]+ 81.044725 0(2.77) N=CNCC=C True
  83.06 143 [C4H8N2-H]+ 83.060375 0(4.51) N=CNCC=C True
  83.9901 130 [C3H3NS-H]+ 83.990245 0(1.73) N1=CSC=C1 True
  86.0057 999 [C3H3NS+H]+ 86.005896 0(2.27) N1=CSC=C1 True
  96.0555 796 [C4H9N3-3H]+ 96.05562 0(1.24) N=C(N)NCC=C True
  98.0058 163 [C4H5NS-H]+ 98.005893 0(0.95) N1=CSC(=C1)C True
  98.0713 62 [C4H9N3-H]+ 98.07127 0(0.31) N=C(N)NCC=C True
  108.0558 71 [C5H11N3-5H]+ 108.055625 0(1.62) N=C(NC)NCC=C True
  110.0713 876 [C5H11N3-3H]+ 110.071275 0(0.23) N=C(NC)NCC=C True
  113.0167 755 [C4H6N2S-H]+ 113.016796 0(0.85) N1=CSC(=C1)CN True
  119.967 150 [C3H2ClNS+H]+ 119.966925 0(0.63) ClC1=NC=CS1 True
  131.967 706 [C4H4ClNS-H]+ 131.966922 0(0.59) ClC1=NC=C(S1)C True
  146.977 62 [C4H5ClN2S-H]+ 146.977817 0.001(5.56) ClC1=NC=C(S1)CN True
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  42.0335 2.0 107
  43.0287 2.0 108
  44.9792 11.6 618
  54.0335 6.1 326
  55.0414 2.2 119
  57.0446 5.2 279
  58.9946 2.1 112
  59.99 1.0 56
  61.9792 0.9 47
  69.0447 2.6 136
  70.9949 9.4 501
  71.9899 0.8 43
  78.9404 2.5 132
  79.029 1.2 63
  81.0445 1.5 78
  82.0521 0.8 41
  83.06 2.7 143
  83.9901 2.4 130
  86.0057 18.7 999
  87.9946 2.0 105
  96.0555 14.9 796
  98.0058 3.0 163
  98.0713 1.2 62
  99.001 1.1 58
  108.0558 1.3 71
  110.0713 16.4 876
  111.0789 5.7 307
  113.0167 14.1 755
  119.967 2.8 150
  126.0117 1.4 76
  131.967 13.2 706
  132.9748 3.3 177
  146.977 1.2 62
//