ACCESSION: MSBNK-BAFG-CSL23111016975
RECORD_TITLE: 4-Methyl-5-thiazoleethanol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-03di-9500000000-1325e83f4ab0dedb1167
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  38.0145 0.5 10
  39.023 2.8 60
  41.0261 0.6 13
  41.0393 0.9 19
  42.034 7 151
  43.0415 0.5 10
  44.9793 8.4 182
  51.0231 0.7 15
  53.0382 3.9 84
  54.0338 2.1 45
  55.0414 2.4 52
  55.054 0.9 19
  57.9876 0.5 10
  58.9943 2.5 54
  65.0382 3.2 69
  68.0493 2.4 52
  68.9786 0.6 13
  69.0572 0.5 10
  69.9872 0.5 10
  70.9947 23.3 504
  72.0024 3.4 73
  78.0335 1.6 34
  80.0488 8 173
  81.0574 0.6 13
  84.0019 0.9 19
  85.0104 14 303
  86.0181 2.2 47
  96.0022 0.6 13
  97.01 0.5 10
  98.0048 1.3 28
  99.0268 0.7 15
  112.0209 46.1 999
  113.0287 13.3 288
  126.0356 1.3 28
//