ACCESSION: MSBNK-MSSJ-MSJ02633
RECORD_TITLE: Prosulfuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
DATE: 2022.03.14
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$NAME: Prosulfuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₆F₃N₅O₄S
CH$EXACT_MASS: 419.08751
CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F
CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24)
CH$LINK: CAS 94125-34-5
CH$LINK: CHEMSPIDER 82849
CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:91751

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

MS$FOCUSED_ION: PRECURSOR_M/Z 420.094787
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kf-0900000000-72a7e1fbbc7101921ca3
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  56.0492 51 [C3H7N-H]+ 56.049476 0(4.93) N(=CC)C True
  83.0239 45 [C3H6N2O-3H]+ 83.023988 0(1.06) N=C(N=C)OC True
  85.0393 28 [C3H6N2O-H]+ 85.039638 0(3.98) N=C(N=C)OC True
  100.0506 43 [C3H7N3O-H]+ 100.050541 0(0.59) N=C(N=CN)OC True
  141.0773 999 [C5H8N4O+H]+ 141.077085 0(1.52) N=1C(=NC(=NC1N)C)OC True
  167.0563 637 [C6H8N4O2-H]+ 167.056354 0(0.32) O=CNC1=NC(=NC(=N1)C)OC True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  56.0492 1.3 51
  57.0449 0.7 28
  83.0239 1.2 45
  85.0393 0.7 28
  100.0506 1.1 43
  109.0448 7.5 290
  141.0773 26.0 999
  167.0563 16.6 637
  173.007 3.7 141
//