MassBank Record: MSBNK-BAFG-CSL2311109406
ACCESSION: MSBNK-BAFG-CSL2311109406
RECORD_TITLE: 6-Bromo-2-benzothiazolinone; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
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$NAME: 6-Bromo-2-benzothiazolinone
CH$COMPOUND_CLASS: Industrial_process; Pharmaceutical
CH$FORMULA: C7H4BrNOS
CH$EXACT_MASS: 228.9197
CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2
CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
CH$LINK: CAS
62266-82-4
CH$LINK: INCHIKEY
HECJMTPEVWQFCY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 10.02 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 229.927
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: splash10-0002-9200000000-b00cc81a8035311f99a4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
64.0365 0.4 37
69.9933 3.9 360
78.0388 0.5 46
79.0473 0.8 74
81.9938 0.5 46
91.0433 0.6 55
94.9989 4.6 425
96.006 10.8 999
122.006 2.6 240
123.0146 1.6 148
151.0092 1.8 166
157.9656 0.5 46
//