ACCESSION: MSBNK-MSSJ-MSJ02634
RECORD_TITLE: Prosulfuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0aou-2900000000-bf36a6c14d99b3ff2832
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  42.0337 72 [C2H5N-H]+ 42.033825 0(2.96) N=CC True
  43.0291 95 [CH4N2-H]+ 43.029075 0(0.57) N=CN True
  56.0493 211 [C3H7N-H]+ 56.049476 0(3.14) N(=CC)C True
  58.0283 60 [C2H5NO-H]+ 58.02874 0(7.58) N=COC True
  83.0238 135 [C3H6N2O-3H]+ 83.023988 0(2.27) N=C(N=C)OC True
  85.0397 92 [C3H6N2O-H]+ 85.039638 0(0.73) N=C(N=C)OC True
  100.0506 105 [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
  167.0569 581 [C6H8N4O2-H]+ 167.056354 0.001(3.27) O=CNC1=NC(=NC(=N1)C)OC True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  42.0337 1.2 72
  43.0291 1.5 95
  56.0493 3.4 211
  57.0446 2.3 142
  58.0283 1.0 60
  83.0238 2.2 135
  85.0397 1.5 92
  100.0506 1.7 105
  109.0449 10.8 668
  141.0773 16.1 999
  167.0569 9.4 581
  173.0067 2.5 158
//