ACCESSION: MSBNK-BAFG-CSL23111016979
RECORD_TITLE: 4-Methyl-5-thiazoleethanol; LC-ESI-QTOF; MS2; 80 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$NAME: 4-Methyl-5-thiazoleethanol
CH$COMPOUND_CLASS: Food_additive; Metabolite; Pharmaceutical
CH$FORMULA: C₆H₉NOS
CH$EXACT_MASS: 143.0405
CH$SMILES: CC1=C(SC=N1)CCO
CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
CH$LINK: CAS 137-00-8
CH$LINK: INCHIKEY BKAWJIRCKVUVED-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 4.251 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 144.0478
MS$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$SPLASH: splash10-0006-9000000000-45b010b6f3fd76f4a772
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  37.0079 0.9 71
  38.0149 1 79
  39.0228 3.6 285
  41.0265 0.5 39
  41.0386 1.2 95
  42.0338 3.9 309
  43.9714 0.7 55
  44.9791 12.6 999
  50.0149 1.4 111
  51.0226 1.4 111
  53.0388 1.3 103
  54.0329 1 79
  57.9864 0.8 63
  58.9944 2 158
  68.0516 0.4 31
  68.9797 0.7 55
  70.9946 4.3 340
  78.0338 0.4 31
  80.049 0.5 39
  85.0107 1.4 111
  112.0204 0.8 63
//