MassBank Record: MSBNK-BAFG-CSL2311107551
ACCESSION: MSBNK-BAFG-CSL2311107551
RECORD_TITLE: 2-Mercaptobenzoxazole; LC-ESI-QTOF; MS2; 50 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$NAME: 2-Mercaptobenzoxazole
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C7H5NOS
CH$EXACT_MASS: 151.0092
CH$SMILES: S=C1Nc2ccccc2O1
CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)
CH$LINK: CAS
2382-96-9
CH$LINK: INCHIKEY
FLFWJIBUZQARMD-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 8.264 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165
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: splash10-02u3-9100000000-1f736ee842822e17b7a5
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
53.0438 1.8 169
59.9946 1.4 131
60.9785 5.4 508
64.0348 1 94
65.043 10.6 999
68.984 0.6 56
80.0521 6.9 650
90.0353 6.5 612
91.0431 0.9 84
92.05 0.5 47
94.0449 0.7 65
97.0112 0.8 75
106.9958 1.4 131
132.996 0.6 56
134.006 2.4 226
152.0123 0.4 37
//