ACCESSION: MSBNK-Eawag-EQ01129607
RECORD_TITLE: Desmethyl-Pirimicarb; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11296

CH$NAME: Desmethyl-Pirimicarb
CH$NAME: 5,6-Dimethyl-2-(methylamino)-4-pyrimidinyl dimethylcarbamate
CH$NAME: [5,6-dimethyl-2-(methylamino)pyrimidin-4-yl] N,N-dimethylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₆N₄O₂
CH$EXACT_MASS: 224.1273
CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)NC)C
CH$IUPAC: InChI=1S/C10H16N4O2/c1-6-7(2)12-9(11-3)13-8(6)16-10(15)14(4)5/h1-5H3,(H,11,12,13)
CH$LINK: CAS 31786-65-9
CH$LINK: PUBCHEM CID:93139
CH$LINK: INCHIKEY GTKRZJVAXAQBMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 84084

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-251
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.964 min

MS$FOCUSED_ION: BASE_PEAK 225.1343
MS$FOCUSED_ION: PRECURSOR_M/Z 225.1346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-00di-9000000000-fd12a6549780cd51ea1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.28
  54.034 C3H4N+ 1 54.0338 3.66
  56.0131 C2H2NO+ 1 56.0131 0.54
  57.0447 C2H5N2+ 1 57.0447 0.36
  69.0082 C2HN2O+ 1 69.0083 -1.81
  69.0573 C4H7N+ 1 69.0573 0.35
  70.0649 C4H8N+ 1 70.0651 -2.75
  71.0604 C3H7N2+ 1 71.0604 0.08
  72.0444 C3H6NO+ 1 72.0444 -0.12
  83.0238 C3H3N2O+ 1 83.024 -1.76
  95.0605 C5H7N2+ 1 95.0604 0.81
  124.0632 C6H8N2O+ 1 124.0631 0.55
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0386 2219515.8 9
  54.034 2540952.8 11
  56.0131 15892605 71
  57.0447 2531515.2 11
  69.0082 1919634.8 8
  69.0573 2114115 9
  70.0649 2707993.8 12
  71.0604 12457784 56
  72.0444 221955856 999
  83.0238 8662862 38
  95.0605 7282081 32
  124.0632 2722116.8 12
//