ACCESSION: MSBNK-Eawag-EQ01074707
RECORD_TITLE: Sulfurol; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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-4900000000-8dd455c26947e54984b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
42.0339 C2H4N+ 1 42.0338 0.83
44.9794 CHS+ 1 44.9793 0.95
46.9948 CH3S+ 1 46.995 -3.93
53.0385 C4H5+ 1 53.0386 -0.71
54.0338 C3H4N+ 1 54.0338 -0.45
55.0417 C3H5N+ 1 55.0417 1
55.0542 C4H7+ 1 55.0542 -0.36
58.995 C2H3S+ 1 58.995 0.4
65.0386 C5H5+ 1 65.0386 -0.34
66.0463 C5H6+ 1 66.0464 -1.29
68.0495 C4H6N+ 1 68.0495 0.15
69.0574 C4H7N+ 1 69.0573 2.09
70.995 C3H3S+ 1 70.995 0.05
72.0028 C3H4S+ 1 72.0028 0.22
73.0106 C3H5S+ 1 73.0106 -0.77
80.0495 C5H6N+ 1 80.0495 -0.22
81.0572 C5H7N+ 1 81.0573 -0.74
84.003 C4H4S+ 1 84.0028 1.71
85.0107 C4H5S+ 1 85.0106 0.92
86.0185 C4H6S+ 1 86.0185 0.23
87.0264 C4H7S+ 1 87.0263 1.23
96.0027 C5H4S+ 1 96.0028 -0.84
97.0105 C5H5S+ 1 97.0106 -1.76
98.006 C4H4NS+ 1 98.0059 1.35
99.0264 C5H7S+ 1 99.0263 1.02
112.0215 C5H6NS+ 1 112.0215 -0.05
113.0293 C5H7NS+ 1 113.0294 -0.36
114.0371 C5H8NS+ 1 114.0372 -0.46
126.0371 C6H8NS+ 1 126.0372 -0.61
144.0479 C6H10NOS+ 1 144.0478 1.3
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
42.0339 1832693.1 27
44.9794 958896.4 14
46.9948 278691.3 4
53.0385 1084637.6 16
54.0338 404948 6
55.0417 1792963.2 26
55.0542 1971067.2 29
58.995 2421494.8 36
65.0386 6462170.5 96
66.0463 265034.7 3
68.0495 457709.6 6
69.0574 856972.6 12
70.995 9219812 137
72.0028 6002826 89
73.0106 506246.8 7
80.0495 6192908 92
81.0572 605847.5 9
84.003 394838.2 5
85.0107 2388713.8 35
86.0185 3431664.8 51
87.0264 343431.8 5
96.0027 307657.3 4
97.0105 587245.3 8
98.006 1389027.6 20
99.0264 2628545 39
112.0215 28517200 424
113.0293 67046644 999
114.0371 407956.2 6
126.0371 6412353 95
144.0479 1664330.5 24
//
