ACCESSION: MSBNK-ACES_SU-AS000200
RECORD_TITLE: Pyrazosulfuron-ethyl; LC-ESI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Pyrazosulfuron-ethyl
CH$NAME: Ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CH$COMPOUND_CLASS: Pesticides; Herbicides; Sulfonylurea; Pyrazoles
CH$FORMULA: C₁₄H₁₈N₆O₇S
CH$EXACT_MASS: 414.0958
CH$SMILES: O=C(OCC)C=1C=NN(C1S(=O)(=O)NC(=O)NC=2N=C(OC)C=C(N2)OC)C
CH$IUPAC: InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.506000
AC$CHROMATOGRAPHY: UOA_RTI 438.6400
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-001i-1900000000-77cf435d5d49711fce8a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  71.06053 25206528 15
  83.03165 429944320 261
  139.04999 174568192 106
  156.07648 35600640 22
  157.06111 235655936 143
  182.05597 1645914624 999
  188.01288 72646400 44
  188.99652 34815232 21
  213.99222 41421568 25
  234.05464 23652352 14
  369.0625 65636864 40
  415.10297 41430272 25
//