ACCESSION: MSBNK-MSSJ-MSJ02538
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 406.043847
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0w29-0900000000-1ee7cceb02330c5c1adb
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.9985 102 [CH3NO-3H]- 41.998539 0(0.92) O=CN True
  65.0151 36 [C3H6N2-5H]- 65.014524 0.001(8.86) N(C=C)=CN True
  122.0363 138 [C5H7N3O-3H]- 122.035988 0(2.56) N=1C=CC(=NC1N)OC True
  139.0391 99 [C5H7N3O2-2H]- 139.038732 0(2.65) OC=1N=C(N=C(OC)C1)N False
  154.0624 999 [C6H9N3O2-H]- 154.062197 0(1.32) N=1C(=NC(OC)=CC1OC)N True
  162.0171 212 [C6H8N4O2-6H]- 162.018326 0.001(7.57) O=C(N)NC1=NC=CC(=N1)OC False
  179.0571 106 [C7H12N4O2-5H]- 179.057447 0(1.94) N=1C(=NC(OC)=CC1OC)NCN True
  250.9757 86 [C7H5F3N2O3S-3H]- 250.974373 0.001(5.29) O=CNS(=O)(=O)C1=NC=CC=C1C(F)(F)F True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.9985 0.9 102
  65.0151 0.3 36
  121.0202 0.3 31
  122.0363 1.3 138
  139.0108 0.4 43
  139.0391 0.9 99
  154.0624 9.2 999
  159.0179 0.8 91
  161.0336 2.7 291
  162.0171 2.0 212
  179.0571 1.0 106
  250.9757 0.8 86
//