ACCESSION: MSBNK-CASMI_2016-SM820101
RECORD_TITLE: 2-Benzothiazolesulfonic acid; 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 8201
CH$NAME: 2-Benzothiazolesulfonic acid
CH$NAME: Benzothiazole-2-sulfonic acid
CH$NAME: 1,3-benzothiazole-2-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H5NO3S2
CH$EXACT_MASS: 214.97108
CH$SMILES: OS(=O)(=O)C1=NC2=CC=CC=C2S1
CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
CH$LINK: CAS
941-57-1
CH$LINK: PUBCHEM
CID:30647
CH$LINK: INCHIKEY
ZCXGMSGCBDSEOY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28443
CH$LINK: COMPTOX
DTXSID80240528
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.085 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 134.0711
MS$FOCUSED_ION: PRECURSOR_M/Z 215.9784
MS$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: splash10-014i-0980000000-e2ecf03ab636a178e784
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0339 C5H4N+ 1 78.0338 0.65
84.0029 C4H4S+ 1 84.0028 0.89
90.0338 C6H4N+ 1 90.0338 0.05
92.0495 C6H6N+ 1 92.0495 0.26
94.9951 C5H3S+ 1 94.995 0.89
96.0444 C5H6NO+ 1 96.0444 0.46
98.006 C4H4NS+ 1 98.0059 0.57
106.0288 C6H4NO+ 1 106.0287 0.22
106.9949 C6H3S+ 1 106.995 -1.03
108.0031 C6H4S+ 1 108.0028 2.58
108.9979 C5H3NS+ 1 108.9981 -1.33
109.0107 C6H5S+ 1 109.0106 0.46
110.006 C5H4NS+ 1 110.0059 0.7
114.9671 C4H3S2+ 1 114.9671 0.53
122.0059 C6H4NS+ 1 122.0059 0.12
124.0216 C6H6NS+ 1 124.0215 0.32
124.0392 C6H6NO2+ 1 124.0393 -0.46
134.0059 C7H4NS+ 1 134.0059 0.1
135.0135 C7H5NS+ 1 135.0137 -1.84
136.0214 C7H6NS+ 1 136.0215 -0.74
138.0008 C6H4NOS+ 1 138.0008 -0.06
141.978 C5H4NS2+ 1 141.978 0.35
150.0009 C7H4NOS+ 1 150.0008 0.73
151.0085 C7H5NOS+ 1 151.0086 -0.75
152.0165 C7H6NOS+ 1 152.0165 0.29
153.978 C6H4NS2+ 1 153.978 0.17
162.012 C7H4N3S+ 1 162.012 -0.01
169.9729 C6H4NOS2+ 1 169.9729 0.18
173.9734 C4H2N2O4S+ 1 173.973 2.27
215.9785 C7H6NO3S2+ 1 215.9784 0.44
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
78.0339 109211.2 12
84.0029 11127.3 1
90.0338 99684.8 11
92.0495 358568.2 41
94.9951 46727.7 5
96.0444 67596.8 7
98.006 13026.9 1
106.0288 636125.2 73
106.9949 24419.1 2
108.0031 11089.5 1
108.9979 9811.6 1
109.0107 70611 8
110.006 60176.1 6
114.9671 117792.2 13
122.0059 73517.2 8
124.0216 359867.9 41
124.0392 25044.3 2
134.0059 2720194.5 315
135.0135 24614.7 2
136.0214 26267 3
138.0008 82533.6 9
141.978 324431.8 37
150.0009 43400 5
151.0085 17248 1
152.0165 2088267.9 241
153.978 589304.5 68
162.012 211546.6 24
169.9729 1475109.9 170
173.9734 23154.8 2
215.9785 8626452 999
//
