ACCESSION: MSBNK-BAFG-CSL23111016799
RECORD_TITLE: 3-(4-Bromobutyl)-6-methylpyrimidin-4-one; LC-ESI-QTOF; MS2; 70 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 70
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$SPLASH: splash10-001l-9000000000-66582274ace0e243af58
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  37.0067 0.5 19
  38.0018 0.5 19
  39.0227 2.9 115
  41.0379 1.2 47
  42.0335 21.4 851
  43.0173 0.9 35
  44.0129 2.5 99
  44.0492 0.8 31
  45.0441 1.3 51
  53.0383 1 39
  55.0533 7.1 282
  56.0481 1.2 47
  66.0343 0.7 27
  67.0169 4.4 175
  68.0125 2.1 83
  70.0279 3.2 127
  83.0599 0.6 23
  84.0437 25.1 999
  92.9323 1.1 43
  93.0443 0.4 15
  106.9488 2.1 83
  111.0542 2 79
//
