ACCESSION: MSBNK-MSSJ-MSJ02540
RECORD_TITLE: Flazasulfuron; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0l73-3900000000-da68ae38caf2a0d00292
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.9983 485 [CH3NO-3H]- 41.998539 0(5.69) O=CN True
  65.0146 396 [C3H6N2-5H]- 65.014524 0(1.17) N(C=C)=CN True
  65.9983 342 [C3H7NO-7H]- 65.998538 0(3.61) N(=C)COC True
  90.0093 121 [C4H5N3-5H]- 90.009771 0(5.23) N=1C=CC=NC1N True
  107.0123 830 [C4H5N3O-4H]- 107.012507 0(1.94) OC1=NC(=NC=C1)N False
  122.0362 999 [C5H7N3O-3H]- 122.035988 0(1.74) N=1C=CC(=NC1N)OC True
  124.0518 186 [C5H7N3O-H]- 124.051638 0(1.31) N=1C=CC(=NC1N)OC True
  139.0389 670 [C5H7N3O2-2H]- 139.038732 0(1.21) OC=1N=C(N=C(OC)C1)N False
  154.0629 738 [C6H9N3O2-H]- 154.062197 0.001(4.56) N=1C(=NC(OC)=CC1OC)N True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  41.9983 0.6 485
  65.0146 0.5 396
  65.9983 0.4 342
  66.0099 0.2 118
  90.0093 0.2 121
  107.0123 1.1 830
  122.0362 1.3 999
  124.0518 0.2 186
  139.0389 0.9 670
  154.0629 1.0 738
//