ACCESSION: MSBNK-MSSJ-MSJ02655
RECORD_TITLE: Thidiazuron; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 50V
DATE: 2023.04.05
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$NAME: Thidiazuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₉H₈N₄OS
CH$EXACT_MASS: 220.041882
CH$SMILES: C1=CC=C(C=C1)NC(=O)NC2=CN=NS2
CH$IUPAC: InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
CH$LINK: CAS 51707-55-2
CH$LINK: CHEMSPIDER 36635
CH$LINK: INCHIKEY HFCYZXMHUIHAQI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:40087

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 219.034605
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-9000000000-5b556531e35ebb5415ce
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  92.0507 36 [C6H7N-H]- 92.05057 0(1.42) NC=1C=CC=CC1 True
  99.9979 73 [C2H3N3S-H]- 99.997492 0(4.08) N1=NC=C(S1)N True
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  70.9837 28.9 999
  71.9914 1.3 45
  92.0507 1.1 36
  99.9979 2.1 73
//