ACCESSION: MSBNK-Eawag-EQ01074705
RECORD_TITLE: Sulfurol; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-03dl-0900000000-eeee7ddce64e8baef77e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.44
55.0541 C4H7+ 1 55.0542 -1.61
58.995 C2H3S+ 1 58.995 -0.44
65.0386 C5H5+ 1 65.0386 -0.34
68.0494 C4H6N+ 1 68.0495 -1.08
70.9953 C3H3S+ 1 70.995 4.25
72.0028 C3H4S+ 1 72.0028 -0.84
73.0107 C3H5S+ 1 73.0106 0.38
80.0495 C5H6N+ 1 80.0495 0.35
81.0572 C5H7N+ 1 81.0573 -0.84
85.0109 C4H5S+ 1 85.0106 2.63
86.0184 C4H6S+ 1 86.0185 -0.92
87.0262 C4H7S+ 1 87.0263 -1.4
97.0107 C5H5S+ 1 97.0106 0.05
98.0058 C4H4NS+ 1 98.0059 -0.68
99.0263 C5H7S+ 1 99.0263 -0.14
112.0216 C5H6NS+ 1 112.0215 0.77
113.0293 C5H7NS+ 1 113.0294 -0.63
114.0375 C5H8NS+ 1 114.0372 2.41
126.0372 C6H8NS+ 1 126.0372 -0.24
144.0477 C6H10NOS+ 1 144.0478 -0.39
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0386 225318.9 2
55.0541 324537.1 3
58.995 1147586.2 12
65.0386 3128899.8 34
68.0494 655761.5 7
70.9953 470083.3 5
72.0028 548363 6
73.0107 1463848 16
80.0495 717765.8 7
81.0572 1300973.1 14
85.0109 1214519.4 13
86.0184 388543.6 4
87.0262 752187.3 8
97.0107 446330.4 4
98.0058 1093791.1 11
99.0263 5132199.5 56
112.0216 1763654.9 19
113.0293 91079800 999
114.0375 3380003.5 37
126.0372 34806052 381
144.0477 62085120 680
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