ACCESSION: MSBNK-Eawag-EQ01074709
RECORD_TITLE: Sulfurol; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-03k9-9300000000-b6e7d26f1d891b31288f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
42.0338 C2H4N+ 1 42.0338 0.1
44.9794 CHS+ 1 44.9793 0.61
46.9951 CH3S+ 1 46.995 1.27
52.0307 C4H4+ 1 52.0308 -0.35
53.0386 C4H5+ 1 53.0386 0
54.0338 C3H4N+ 1 54.0338 0.26
55.0416 C3H5N+ 1 55.0417 -1.14
55.0543 C4H7+ 1 55.0542 0.54
58.995 C2H3S+ 1 58.995 0.73
65.0386 C5H5+ 1 65.0386 0.6
68.0494 C4H6N+ 1 68.0495 -0.63
68.9795 C3HS+ 1 68.9793 2.03
69.0574 C4H7N+ 1 69.0573 0.99
70.995 C3H3S+ 1 70.995 0.38
72.0028 C3H4S+ 1 72.0028 0.22
78.034 C5H4N+ 1 78.0338 2.22
80.0494 C5H6N+ 1 80.0495 -0.41
84.003 C4H4S+ 1 84.0028 2.62
85.0107 C4H5S+ 1 85.0106 0.2
86.0187 C4H6S+ 1 86.0185 2.54
94.9954 C5H3S+ 1 94.995 3.87
98.006 C4H4NS+ 1 98.0059 0.88
112.0216 C5H6NS+ 1 112.0215 0.09
113.0295 C5H7NS+ 1 113.0294 1.12
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
42.0338 4069564.8 196
44.9794 5192899 250
46.9951 420696 20
52.0307 558350.4 26
53.0386 4664871 224
54.0338 2535784.8 122
55.0416 2098157.2 101
55.0543 1279045.6 61
58.995 2654215.5 127
65.0386 2109273 101
68.0494 1691533.4 81
68.9795 461372.7 22
69.0574 754289.8 36
70.995 20735332 999
72.0028 2118405.5 102
78.034 642638.4 30
80.0494 5342576.5 257
84.003 465754.6 22
85.0107 7686860.5 370
86.0187 846074.8 40
94.9954 194252.1 9
98.006 708873.6 34
112.0216 19161102 923
113.0295 4511300 217
//
