ACCESSION: MSBNK-BAFG-CSL23111016971
RECORD_TITLE: 4-Methyl-5-thiazoleethanol; 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$NAME: 4-Methyl-5-thiazoleethanol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-03di-5900000000-7f19f65320c517542679
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  39.023 1.7 29
  41.0382 0.6 10
  42.0337 4.4 77
  44.9793 4.5 79
  53.0382 2.4 42
  54.0336 1.4 24
  55.0412 2 35
  55.0539 1.3 22
  58.9941 2.3 40
  65.0381 5 87
  68.0494 1.1 19
  69.0575 1 17
  70.9945 15 263
  72.0025 4.5 79
  78.0334 1.2 21
  80.0492 6.8 119
  81.057 0.6 10
  85.0102 7.1 124
  86.0178 2.9 51
  97.0108 0.8 14
  98.0045 1.6 28
  99.0259 2.2 38
  112.0209 45.6 802
  113.0287 56.8 999
  114.0382 0.9 15
  126.0365 9.2 161
  144.0466 5.6 98
//