ACCESSION: MSBNK-MSSJ-MSJ02531
RECORD_TITLE: Flazasulfuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 408.058401
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-eff1119ff71499cc655f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  83.0238 142 [C3H6N2O-3H]+ 83.023988 0(2.27) N=CN=COC True
  100.0398 22 [C4H7NO2-H]+ 100.039302 0(4.97) N=C(OC)C=CO True
  139.0499 177 [C6H8N2O2-H]+ 139.050205 0(2.19) N=1C=NC(OC)=CC1OC True
  146.0213 85 [C6H4F3N-H]+ 146.021213 0(0.59) FC(F)(F)C=1C=NC=CC1 True
  156.0767 74 [C6H9N3O2+H]+ 156.07675 0(0.32) N=1C(=NC(OC)=CC1OC)N True
  157.0608 65 [C6H10N2O3-H]+ 157.060764 0(0.23) O=CNC=NC(O)=CCOC True
  182.0561 999 [C7H9N3O3-H]+ 182.056018 0(0.45) O=CNC=1N=C(OC)C=C(N1)OC True
  227.0094 56 [C6H5F3N2O2S+H]+ 227.009657 0(1.13) O=S(=O)(N)C1=NC=CC=C1C(F)(F)F True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  83.0238 3.1 142
  100.0398 0.5 22
  123.035 0.4 18
  139.0499 3.8 177
  143.042 0.9 42
  144.0258 0.5 24
  146.0213 1.8 85
  156.0767 1.6 74
  157.0608 1.4 65
  182.0347 0.2 11
  182.0561 21.6 999
  227.0094 1.2 56
  281.0843 0.8 39
  301.0916 0.6 26
//