ACCESSION: MSBNK-Eawag-EQ00317953
RECORD_TITLE: Terbacil; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3179
CH$NAME: Terbacil
CH$NAME: 3-tert-butyl-5-chloro-6-methyl-1H-pyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H13ClN2O2
CH$EXACT_MASS: 216.0665553
CH$SMILES: CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C
CH$IUPAC: InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)
CH$LINK: CAS 5902-51-2
CH$LINK: CHEBI 9447
CH$LINK: KEGG C10963
CH$LINK: PUBCHEM CID:22188
CH$LINK: INCHIKEY NBQCNZYJJMBDKY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20830
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235
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 6.395 min
MS$FOCUSED_ION: BASE_PEAK 215.0594
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0593
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 174857755.42
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0a4i-0900000000-fff24ec44c7f096dbae7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.991 C4H3ClNO- 1 115.9909 0.97
  158.9966 C5H4ClN2O2- 1 158.9967 -0.32
  215.0593 C9H12ClN2O2- 1 215.0593 0.11
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  115.991 883081.5 14
  158.9966 62987932 999
  215.0593 6027347 95
//
