ACCESSION: MSBNK-CASMI_2016-SM882601
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 8826
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$CHROMATOGRAPHY: RETENTION_TIME 7.040 min
AC$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-0890000000-9ecc2dd1be75a401e6ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0496 C4H6N+ 1 68.0495 1.72
78.0339 C5H4N+ 1 78.0338 0.56
82.995 C4H3S+ 1 82.995 0.22
90.0338 C6H4N+ 1 90.0338 -0.12
92.0495 C6H6N+ 1 92.0495 0.01
94.995 C5H3S+ 1 94.995 0.09
96.0444 C5H6NO+ 1 96.0444 0.22
98.006 C4H4NS+ 1 98.0059 0.65
106.0287 C6H4NO+ 1 106.0287 0.08
106.995 C6H3S+ 1 106.995 -0.25
108.998 C5H3NS+ 1 108.9981 -0.35
109.0107 C6H5S+ 1 109.0106 0.05
110.0059 C5H4NS+ 1 110.0059 0.35
114.9671 C4H3S2+ 1 114.9671 0
122.0059 C6H4NS+ 1 122.0059 -0.01
124.0216 C6H6NS+ 1 124.0215 0.13
124.0393 C6H6NO2+ 1 124.0393 -0.09
134.0059 C7H4NS+ 1 134.0059 -0.12
135.0134 C7H5NS+ 1 135.0137 -2.18
136.0213 C7H6NS+ 1 136.0215 -1.75
138.0008 C6H4NOS+ 1 138.0008 -0.17
141.978 C5H4NS2+ 1 141.978 0.13
150.0011 C7H4NOS+ 1 150.0008 1.85
151.0086 C7H5NOS+ 1 151.0086 -0.05
152.0165 C7H6NOS+ 1 152.0165 -0.02
153.978 C6H4NS2+ 1 153.978 -0.03
162.012 C7H4N3S+ 1 162.012 -0.29
169.9729 C6H4NOS2+ 1 169.9729 -0.09
215.9784 C7H6NO3S2+ 1 215.9784 0.23
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
68.0496 15254.7 1
78.0339 126186.8 12
82.995 11420 1
90.0338 110213.7 11
92.0495 368399.8 37
94.995 44174.9 4
96.0444 66597.7 6
98.006 17403 1
106.0287 674419.4 68
106.995 25585.6 2
108.998 11785 1
109.0107 86233.6 8
110.0059 67477.2 6
114.9671 116706.8 11
122.0059 76233.7 7
124.0216 361538.3 36
124.0393 20154.1 2
134.0059 2660213.5 268
135.0134 36965.5 3
136.0213 24970.7 2
138.0008 90190.7 9
141.978 340429.6 34
150.0011 35398.6 3
151.0086 16558.9 1
152.0165 2174224.2 219
153.978 629888.1 63
162.012 216554.7 21
169.9729 1543235.8 155
215.9784 9891665 999
//
