ACCESSION: MSBNK-MSSJ-MSJ02536
RECORD_TITLE: Flazasulfuron; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 20V
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$NAME: Flazasulfuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₃H₁₂F₃N₅O₅S
CH$EXACT_MASS: 407.051124
CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC
CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)
CH$LINK: CAS 104040-78-0
CH$LINK: CHEMSPIDER 84440
CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:93539

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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 31.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 406.043847
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0690000000-410721709c67a86116ac
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  105.9607 66 [CH3NO3S-3H]- 105.960441 0(2.44) O=CNS(=O)=O True
  154.0622 221 [C6H9N3O2-H]- 154.062197 0(0.02) N=1C(=NC(OC)=CC1OC)N True
  162.0174 208 [C6H8N4O2-6H]- 162.018326 0.001(5.72) O=C(N)NC1=NC=CC(=N1)OC False
  179.0571 365 [C7H12N4O2-5H]- 179.057447 0(1.94) N=1C(=NC(OC)=CC1OC)NCN True
  224.9955 234 [C6H5F3N2O2S-H]- 224.995104 0(1.76) O=S(=O)(N)C1=NC=CC=C1C(F)(F)F True
  250.9746 999 [C7H5F3N2O3S-3H]- 250.974373 0(0.91) O=CNS(=O)(=O)C1=NC=CC=C1C(F)(F)F True
  406.0417 84 [C13H12F3N5O5S-H]- 406.04384 0.002(5.27) O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)(=O)C2=NC=CC=C2C(F)(F)F True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  105.9607 0.7 66
  154.0622 2.4 221
  161.0334 0.4 38
  162.0174 2.2 208
  179.0571 3.9 365
  187.0132 0.6 52
  224.9955 2.5 234
  250.9746 10.7 999
  406.0417 0.9 84
//