ACCESSION: MSBNK-Eawag-EQ01129601
RECORD_TITLE: Desmethyl-Pirimicarb; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-004i-0090000000-43a407c6eb4778beafe3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0444 C3H6NO+ 1 72.0444 0.72
  85.076 C4H9N2+ 1 85.076 -0.74
  168.1131 C8H14N3O+ 1 168.1131 -0.37
  180.0765 C8H10N3O2+ 1 180.0768 -1.14
  181.1446 C9H17N4+ 1 181.1448 -1.12
  225.1344 C10H17N4O2+ 1 225.1346 -0.97
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  72.0444 24729348 36
  85.076 3532395.8 5
  168.1131 43285952 63
  180.0765 7870029.5 11
  181.1446 4275209 6
  225.1344 678002752 999
//