ACCESSION: MSBNK-Eawag-EQ01074708
RECORD_TITLE: Sulfurol; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-03di-9600000000-0028ac930e40866da5c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0338 C2H4N+ 1 42.0338 -0.17
  44.9794 CHS+ 1 44.9793 0.1
  46.995 CH3S+ 1 46.995 0.13
  52.0309 C4H4+ 1 52.0308 2.73
  53.0386 C4H5+ 1 53.0386 -0.43
  54.0338 C3H4N+ 1 54.0338 -0.03
  55.0417 C3H5N+ 1 55.0417 0.73
  55.0543 C4H7+ 1 55.0542 0.68
  58.995 C2H3S+ 1 58.995 0.27
  65.0386 C5H5+ 1 65.0386 0.13
  66.0463 C5H6+ 1 66.0464 -1.87
  68.0494 C4H6N+ 1 68.0495 -0.97
  69.0573 C4H7N+ 1 69.0573 -0.67
  70.995 C3H3S+ 1 70.995 0.38
  72.0028 C3H4S+ 1 72.0028 0.01
  73.0108 C3H5S+ 1 73.0106 2.05
  78.0337 C5H4N+ 1 78.0338 -1.79
  80.0495 C5H6N+ 1 80.0495 -0.12
  81.0573 C5H7N+ 1 81.0573 0.48
  84.0028 C4H4S+ 1 84.0028 -0.56
  85.0106 C4H5S+ 1 85.0106 0.02
  86.0184 C4H6S+ 1 86.0185 -0.74
  94.9949 C5H3S+ 1 94.995 -0.79
  96.0028 C5H4S+ 1 96.0028 -0.45
  97.0106 C5H5S+ 1 97.0106 -0.89
  98.006 C4H4NS+ 1 98.0059 1.5
  99.0263 C5H7S+ 1 99.0263 0.33
  112.0216 C5H6NS+ 1 112.0215 0.09
  113.0294 C5H7NS+ 1 113.0294 0.04
  126.0375 C6H8NS+ 1 126.0372 2.78
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  42.0338 3774120 119
  44.9794 2430436.8 76
  46.995 283077 8
  52.0309 286226.8 9
  53.0386 2682443 84
  54.0338 1501550.5 47
  55.0417 2451625.2 77
  55.0543 1997316 63
  58.995 3116345.8 98
  65.0386 4195613 132
  66.0463 297207 9
  68.0494 1264203.4 39
  69.0573 1333134.4 42
  70.995 17643474 558
  72.0028 5239421 165
  73.0108 251498.8 7
  78.0337 549000 17
  80.0495 7798962.5 246
  81.0573 707187.2 22
  84.0028 590691.3 18
  85.0106 6291672 199
  86.0184 2571606.2 81
  94.9949 305992.4 9
  96.0028 275551.7 8
  97.0106 386417 12
  98.006 1482695.5 46
  99.0263 715577.7 22
  112.0216 31582134 999
  113.0294 21170490 669
  126.0375 1555371.6 49
//