ACCESSION: MSBNK-MSSJ-MSJ02698
RECORD_TITLE: Primisulfuron-methyl; 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$NAME: Primisulfuron-methyl
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₂F₄N₄O₇S
CH$EXACT_MASS: 468.036283
CH$SMILES: COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F
CH$IUPAC: InChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)31(26,27)23-15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13H,1H3,(H2,20,21,22,23,25)
CH$LINK: CAS 86209-51-0
CH$LINK: CHEMSPIDER 91738
CH$LINK: INCHIKEY ZTYVMAQSHCZXLF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:101525

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 33.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 467.029006
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0900000000-b9dd7a83d95ad28b490d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  82.0411 43 [C3H7N3-3H]- 82.041069 0(0.38) N=C(N=CC)N True
  90.0099 37 [C4H5N3-5H]- 90.009771 0(1.43) N=1C=CC=NC1N True
  126.0312 999 [C4H5N3O2-H]- 126.030901 0(2.37) OC=1N=C(N=C(O)C1)N True
  176.028 774 [C5H5F2N3O2-H]- 176.027712 0(1.64) FC(F)OC1=NC(=NC(O)=C1)N True
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  82.0411 3.0 43
  90.0099 2.5 37
  126.0312 68.1 999
  176.028 52.8 774
//