ACCESSION: MSBNK-MSSJ-MSJ02533
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 408.058401
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001r-4900000000-f7b7890a0da11cf68dd3
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  71.0595 54 [C3H6N2+H]+ 71.060377 0.001(12.34) N(C=C)=CN True
  82.0294 49 [C4H7NO-3H]+ 82.028741 0.001(8.03) N(=C)C(OC)=C True
  83.024 982 [C3H6N2O-3H]+ 83.023988 0(0.14) N=CN=COC True
  93.0084 146 [C4H4N2O-3H]+ 93.00834 0(0.64) OC=1N=CN=CC1 True
  100.0391 109 [C4H7NO2-H]+ 100.039302 0(2.02) N=C(OC)C=CO True
  139.0501 999 [C6H8N2O2-H]+ 139.050205 0(0.75) N=1C=NC(OC)=CC1OC True
  146.0212 607 [C6H4F3N-H]+ 146.021213 0(0.09) FC(F)(F)C=1C=NC=CC1 True
  157.0608 226 [C6H10N2O3-H]+ 157.060764 0(0.23) O=CNC=NC(O)=CCOC True
  182.0562 646 [C7H9N3O3-H]+ 182.056018 0(1) O=CNC=1N=C(OC)C=C(N1)OC True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  71.0595 0.2 54
  82.0294 0.2 49
  83.024 4.1 982
  93.0084 0.6 146
  100.0391 0.4 109
  123.0357 0.5 123
  139.0501 4.1 999
  146.0212 2.5 607
  157.0608 0.9 226
  182.0562 2.7 646
//