ACCESSION: MSBNK-MSSJ-MSJ02779
RECORD_TITLE: Tebuthiuron; LC-ESI-QTOF; MS; POSITIVE
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$NAME: Tebuthiuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₉H₁₆N₄OS
CH$EXACT_MASS: 228.104482
CH$SMILES: CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC
CH$IUPAC: InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)
CH$LINK: CAS 34014-18-1
CH$LINK: CHEMSPIDER 5190
CH$LINK: INCHIKEY HBPDKDSFLXWOAE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5383

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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 13.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution

PK$SPLASH: splash10-004i-0190000000-75b50a63354c229fad0b
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  172.0902 541.2 158
  229.1114 3430.5 999
  230.1144 715.9 208
  231.1081 345.1 100
//