MassBank Record: MSBNK-BAFG-CSL2311109402
ACCESSION: MSBNK-BAFG-CSL2311109402
RECORD_TITLE: 6-Bromo-2-benzothiazolinone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-014m-9100000000-7492f351ee6818ecd99c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
68.9839 2.6 530
69.9937 2.6 530
78.0408 0.5 101
79.0502 0.7 142
81.9921 0.5 101
94.9981 3.9 795
96.0046 4.9 999
122.0067 1.4 285
123.0152 0.8 163
151.011 0.5 101
157.9554 0.6 122
//