ACCESSION: MSBNK-BAFG-CSL23111016808
RECORD_TITLE: 3-(4-Bromobutyl)-6-methylpyrimidin-4-one; LC-ESI-QTOF; MS2; 60 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 60
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$SPLASH: splash10-001i-9000000000-24154de1e95dcdf6008a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  39.0222 2.4 56
  41.0379 1.1 26
  42.0335 18.6 440
  43.0169 1 23
  44.0127 2.1 49
  44.0485 0.8 18
  45.0439 1.5 35
  53.0385 1.2 28
  55.0538 12.2 288
  56.0487 1.6 37
  66.0326 1 23
  67.0171 5.5 130
  68.0123 2.1 49
  70.028 4.9 115
  83.0601 2 47
  84.0437 42.2 999
  92.932 0.8 18
  93.0433 1.1 26
  106.9486 2.9 68
  111.0542 7.3 172
//
