MassBank Record: MSBNK-BAFG-CSL23111027249
ACCESSION: MSBNK-BAFG-CSL23111027249
RECORD_TITLE: Thieno[3,2-b]pyridin-7-ol; LC-ESI-QTOF; MS2; 60 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$NAME: Thieno[3,2-b]pyridin-7-ol
CH$COMPOUND_CLASS:
CH$FORMULA: C7H5NOS
CH$EXACT_MASS: 151.0092
CH$SMILES: C1=CNC2=C(C1=O)SC=C2
CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9)
CH$LINK: CAS
107818-20-2
CH$LINK: INCHIKEY
AACVULYSNJAKEQ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 4.72 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0019
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: splash10-001i-9000000000-2baaf7420bd731f44dae
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
32.9806 3.5 62
38.0023 1.1 19
41.0036 1.7 30
49.0074 11.4 204
50.0031 26.7 478
56.9786 6.3 112
57.9752 7 125
64.017 0.7 12
65.9979 20.5 367
68.9795 0.9 16
80.9779 13.7 245
81.9754 55.7 999
83.9899 13.4 240
90.0347 0.7 12
93.9863 3.3 59
94.9831 0.7 12
94.9949 0.9 16
120.9987 8.7 156
//
system version 2.2.8-SNAPSHOT