ACCESSION: MSBNK-ACES_SU-AS000063
RECORD_TITLE: Prometon; LC-APCI-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$NAME: Prometon
CH$NAME: 6-methoxy-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: Pesticides; Herbicides; Triazine
CH$FORMULA: C₁₀H₁₉N₅O
CH$EXACT_MASS: 225.1590
CH$SMILES: N=1C(=NC(=NC1NC(C)C)NC(C)C)OC
CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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 15.384500
AC$CHROMATOGRAPHY: UOA_RTI 579.0000
AC$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$FOCUSED_ION: BASE_PEAK 223.02843
MS$FOCUSED_ION: PRECURSOR_M/Z 224.1516
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-00di-1190000000-db306af40946a4c4eb56
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  66.00989 28294 6
  67.03012 60413 14
  83.06161 786088 178
  84.06485 33068 7
  98.0361 26151 6
  130.0302 35171 8
  166.00668 550493 125
  167.00969 46601 11
  168.00369 190435 43
  180.08292 25466 6
  182.10472 65791 15
  214.51633 52007 12
  223.02843 4415669 999
  224.01718 75762 17
  224.03157 420016 95
  224.15176 1238653 280
  225.02565 1281607 290
  225.1557 137089 31
  226.02864 104635 24
//