ACCESSION: MSBNK-BAFG-CSL23111016796
RECORD_TITLE: 3-(4-Bromobutyl)-6-methylpyrimidin-4-one; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 3-(4-Bromobutyl)-6-methylpyrimidin-4-one
CH$FORMULA: C9H13BrN2O
CH$EXACT_MASS: 244.0211
CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr
CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3
CH$LINK: CAS 1249060-61-4
CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.281 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0284
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03e9-9700000000-12706bca2f9aac60d875
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.0337 10 52
  44.0495 2.8 14
  45.0442 2.1 10
  55.054 52.7 275
  67.0175 2.4 12
  68.0123 2.5 13
  68.0486 2 10
  70.0286 17.4 91
  83.0595 7.1 37
  84.0442 131.2 686
  93.0441 6 31
  106.9483 3.4 17
  111.0552 191 999
  134.9799 13.5 70
//
