ACCESSION: MSBNK-MSSJ-MSJ02635
RECORD_TITLE: Prosulfuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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 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$SPLASH: splash10-0a4l-5900000000-de727f6bc4e374bbce05
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  42.0337 112 [C2H5N-H]+ 42.033825 0(2.96) N=CC True
  43.029 171 [CH4N2-H]+ 43.029075 0(1.75) N=CN True
  56.0496 242 [C3H7N-H]+ 56.049476 0(2.21) N(=CC)C True
  58.0286 130 [C2H5NO-H]+ 58.02874 0(2.41) N=COC True
  69.008 66 [C2H4N2O-3H]+ 69.00834 0(4.93) O=CNC=N True
  85.0396 103 [C3H6N2O-H]+ 85.039638 0(0.45) N=C(N=C)OC True
  100.0505 130 [C3H7N3O-H]+ 100.050541 0(0.41) N=C(N=CN)OC True
  141.0774 644 [C5H8N4O+H]+ 141.077085 0(2.23) N=1C(=NC(=NC1N)C)OC True
  167.0568 299 [C6H8N4O2-H]+ 167.056354 0(2.67) O=CNC1=NC(=NC(=N1)C)OC True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  42.0337 1.3 112
  43.029 2.0 171
  56.0496 2.8 242
  57.0448 2.4 205
  58.0286 1.5 130
  69.008 0.8 66
  83.0252 2.5 215
  85.0396 1.2 103
  100.0505 1.5 130
  109.045 11.5 999
  141.0774 7.4 644
  167.0568 3.5 299
  173.0073 1.2 106
//