ACCESSION: MSBNK-MSSJ-MSJ02686
RECORD_TITLE: Primisulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 10V
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 469.04356
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0000900000-cdd721b07ed253adb188
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  199.0059 58 [C8H8O4S-H]+ 199.005954 0(0.27) O=C(OC)C=1C=CC=CC1S(=O)=O True
  254.0185 78 [C7H5F4N3O3-H]+ 254.018329 0(0.67) O=CNC=1N=C(OC(F)F)C=C(N1)OC(F)F True
  437.0173 173 [C14H10F4N4O6S-H]+ 437.017353 0(0.12) O=CC=1C=CC=CC1S(=O)(=O)NC(=O)NC2=NC(OC(F)F)=CC(=N2)OC(F)F True
  469.0427 999 [C15H12F4N4O7S+H]+ 469.043562 0.001(1.84) O=C(OC)C=1C=CC=CC1S(=O)(=O)NC(=O)NC2=NC(OC(F)F)=CC(=N2)OC(F)F True
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  199.0059 5.8 58
  254.0185 7.8 78
  437.0173 17.3 173
  469.0427 99.5 999
//