ACCESSION: MSBNK-BAFG-CSL2311107543
RECORD_TITLE: 2-Mercaptobenzoxazole; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-00lu-9300000000-6c1781ca467079bb2a83
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.9954 1.5 72
  60.9799 3.9 188
  65.0428 20.7 999
  80.0514 10.7 516
  90.0356 9.8 472
  91.0433 1.8 86
  92.027 0.8 38
  92.0506 1.3 62
  93.0346 1.9 91
  94.0416 2.2 106
  97.0115 2.3 111
  106.9953 2.4 115
  108.0432 1.8 86
  119.0368 1.3 62
  120.0423 0.7 33
  125.0053 0.9 43
  132.9982 1 48
  134.0057 11 530
  152.0169 4.9 236
//