MassBank Record: MSBNK-BAFG-CSL2311094297
ACCESSION: MSBNK-BAFG-CSL2311094297
RECORD_TITLE: 2-(Ethylthio)benzothiazole; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 2-(Ethylthio)benzothiazole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C9H9NS2
CH$EXACT_MASS: 195.0176
CH$SMILES: CCSc1sc2ccccc2n1
CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3
CH$LINK: CAS
2757-92-8
CH$LINK: INCHIKEY
HKIQFQKRAQSUJI-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.742 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 196.0249
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-014r-1900000000-4b5f3e18a60d5a6e5d3a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
65.0424 3.8 109
77.0404 2.3 66
80.0516 1.4 40
90.0341 0.4 11
92.05 6.7 192
108.0029 1.2 34
109.0098 9.5 272
110.0175 4.1 117
123.0126 0.9 25
124.0206 12.6 361
134.0047 1.2 34
135.0131 26.8 769
136.0213 12.1 347
140.9803 0.7 20
166.9848 4.8 137
167.993 34.8 999
196.0245 0.5 14
//