ACCESSION: MSBNK-Eawag-EQ01074704
RECORD_TITLE: Sulfurol; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10747

CH$NAME: Sulfurol
CH$NAME: 4-Methyl-5-thiazoleethanol
CH$NAME: 2-(4-methyl-1,3-thiazol-5-yl)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₉NOS
CH$EXACT_MASS: 143.0404849
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$LINK: CHEBI 17957
CH$LINK: PUBCHEM CID:1136
CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1104

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-168
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.742 min

MS$FOCUSED_ION: BASE_PEAK 144.0476
MS$FOCUSED_ION: PRECURSOR_M/Z 144.0478
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-0006-0900000000-346946bfb89d0a5b4b39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.995 C2H3S+ 1 58.995 0.73
  65.0385 C5H5+ 1 65.0386 -1.39
  68.0495 C4H6N+ 1 68.0495 -0.29
  73.0105 C3H5S+ 1 73.0106 -2.23
  81.0571 C5H7N+ 1 81.0573 -2.25
  85.0108 C4H5S+ 1 85.0106 1.37
  87.0264 C4H7S+ 1 87.0263 1.23
  97.0105 C5H5S+ 1 97.0106 -1.6
  98.006 C4H4NS+ 1 98.0059 0.57
  99.0263 C5H7S+ 1 99.0263 0.25
  113.0293 C5H7NS+ 1 113.0294 -0.5
  114.0372 C5H8NS+ 1 114.0372 -0.13
  126.0371 C6H8NS+ 1 126.0372 -0.43
  144.0476 C6H10NOS+ 1 144.0478 -0.92
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.995 188051.6 1
  65.0385 1023114.3 7
  68.0495 627790.2 4
  73.0105 536620.2 3
  81.0571 791278.3 5
  85.0108 843857.9 6
  87.0264 534796.3 3
  97.0105 291796.9 2
  98.006 976145.6 7
  99.0263 3234333.5 24
  113.0293 45599168 339
  114.0372 3839795 28
  126.0371 31959600 237
  144.0476 134153328 999
//