MassBank Record: MSBNK-MSSJ-MSJ02803
ACCESSION: MSBNK-MSSJ-MSJ02803
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 248.001446
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9500000000-8723ba1e89f001b3de85
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
45.9933 155 [HNO2-H]- 45.993452 0(3.31) O=[NH+][O-] True
55.0301 79 [C2H6N2-3H]- 55.03017 0(1.28) N=CNC True
57.9755 999 [CH3NS-3H]- 57.975693 0(3.32) N=CS True
61.0042 78 [H2N2O2-H]- 61.004351 0(2.47) O=[N+]([O-])N True
111.0023 118 [C4H6N2S-3H]- 111.002243 0(0.51) N1=CSC(=C1)CN True
117.9524 95 [C3H2ClNS-H]- 117.952372 0(0.24) ClC1=NC=CS1 True
150.0007 328 [C5H8N4S-6H]- 150.000565 0(0.9) N=C(N)NCC=1SC=NC1 False
165.0241 386 [C6H10N4S-5H]- 165.024045 0(0.33) N=C(NC)NCC=1SC=NC1 True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
34.9693 22.3 195
45.9933 17.7 155
55.0301 9.0 79
57.9755 114.2 999
61.0042 8.9 78
111.0023 13.5 118
117.9524 10.9 95
150.0007 37.5 328
165.0241 44.1 386
//