ACCESSION: MSBNK-CASMI_2016-SM821703
RECORD_TITLE: 6-Ethoxy-2-mercaptobenzothiazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8217
CH$NAME: 6-Ethoxy-2-mercaptobenzothiazole
CH$NAME: 6-ethoxy-3H-1,3-benzothiazole-2-thione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H9NOS2
CH$EXACT_MASS: 211.01256
CH$SMILES: CCOC1=CC=C2N=C(S)SC2=C1
CH$IUPAC: InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
CH$LINK: CAS
120-53-6
CH$LINK: PUBCHEM
CID:719344
CH$LINK: INCHIKEY
HOASVNMVYBSLSU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
627838
CH$LINK: COMPTOX
DTXSID2059512
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.973 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2299
MS$FOCUSED_ION: PRECURSOR_M/Z 212.0198
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 2.3.1
PK$SPLASH: splash10-03di-0690000000-fa47e707a90ba53a949f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0444 C6H6NO+ 1 108.0444 0.37
122.006 C6H4NS+ 1 122.0059 0.75
125.0056 C6H5OS+ 1 125.0056 0.24
126.0135 C6H6OS+ 1 126.0134 0.67
140.0165 C6H6NOS+ 1 140.0165 0.08
150.0009 C7H4NOS+ 1 150.0008 0.73
151.0087 C7H5NOS+ 1 151.0086 0.56
152.0165 C7H6NOS+ 1 152.0165 0.29
155.9937 C6H6NS2+ 1 155.9936 0.31
156.9776 C6H5OS2+ 1 156.9776 -0.31
179.04 C9H9NOS+ 1 179.0399 0.43
180.0478 C9H10NOS+ 1 180.0478 0.11
182.9809 C7H5NOS2+ 1 182.9807 0.91
183.9887 C7H6NOS2+ 1 183.9885 0.76
212.0199 C9H10NOS2+ 1 212.0198 0.42
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
108.0444 303726.8 13
122.006 29329.7 1
125.0056 126915.8 5
126.0135 150270.6 6
140.0165 186092.3 8
150.0009 410111.9 18
151.0087 2258779.2 101
152.0165 318693.3 14
155.9937 29745.6 1
156.9776 25934.3 1
179.04 302916.1 13
180.0478 53265.8 2
182.9809 280324.7 12
183.9887 10614222 478
212.0199 22159708 999
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