ACCESSION: MSBNK-Eawag-EQ01074706
RECORD_TITLE: Sulfurol; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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-1900000000-18d4a7d0bd01624ed94b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
44.9794 CHS+ 1 44.9793 0.86
53.0385 C4H5+ 1 53.0386 -1.36
55.0417 C3H5N+ 1 55.0417 1.21
55.0542 C4H7+ 1 55.0542 -0.09
58.9951 C2H3S+ 1 58.995 1.57
65.0386 C5H5+ 1 65.0386 0.01
68.0496 C4H6N+ 1 68.0495 1.72
70.995 C3H3S+ 1 70.995 -0.48
72.0028 C3H4S+ 1 72.0028 -0.2
73.0107 C3H5S+ 1 73.0106 0.48
80.0494 C5H6N+ 1 80.0495 -0.41
81.0572 C5H7N+ 1 81.0573 -0.93
85.0107 C4H5S+ 1 85.0106 1.01
86.0184 C4H6S+ 1 86.0185 -1.01
87.0264 C4H7S+ 1 87.0263 0.62
97.0105 C5H5S+ 1 97.0106 -1.21
98.0057 C4H4NS+ 1 98.0059 -1.53
99.0262 C5H7S+ 1 99.0263 -0.6
112.0215 C5H6NS+ 1 112.0215 -0.19
113.0293 C5H7NS+ 1 113.0294 -0.63
114.0374 C5H8NS+ 1 114.0372 2.01
126.0372 C6H8NS+ 1 126.0372 -0.06
144.0477 C6H10NOS+ 1 144.0478 -0.18
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
44.9794 568200.1 5
53.0385 467112.2 4
55.0417 354146.7 3
55.0542 634721.9 6
58.9951 1591314.9 15
65.0386 4937099.5 48
68.0496 541895.2 5
70.995 1238801.2 12
72.0028 1973645.6 19
73.0107 1171129 11
80.0494 1506418.6 14
81.0572 881267.8 8
85.0107 1030981.4 10
86.0184 1102660.5 10
87.0264 717585.6 6
97.0105 592869.9 5
98.0057 971844.1 9
99.0262 4628814.5 45
112.0215 6625246.5 64
113.0293 102489904 999
114.0374 1829295.5 17
126.0372 24679930 240
144.0477 20346958 198
//
