ACCESSION: MSBNK-BAFG-CSL23111027140
RECORD_TITLE: Thieno[3,2-b]pyridin-7-ol; LC-ESI-QTOF; MS2; 120 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$NAME: Thieno[3,2-b]pyridin-7-ol
CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
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$FOCUSED_ION: PRECURSOR_M/Z 152.0165
MS$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$SPLASH: splash10-000l-9000000000-2ee3fab632f6798e5d04
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  31.9724 1.1 62
  35.9995 3.9 221
  37.0075 17.6 999
  38.004 2.7 153
  38.0154 9.3 527
  39.0233 4.5 255
  40.0181 1.2 68
  41.0259 0.6 34
  43.9723 4.4 249
  44.9796 16.3 925
  45.9744 1.1 62
  49.0072 2.4 136
  50.0151 4.4 249
  51.0107 0.5 28
  51.0224 0.7 39
  52.0176 1.6 90
  53.002 1.9 107
  56.9798 1.9 107
  57.9859 0.5 28
  59.9984 1.1 62
  61.0082 5.7 323
  62.0155 3.2 181
  63.0226 0.7 39
  67.9711 2.1 119
  68.9799 6.3 357
  75.0091 1.2 68
  80.9784 0.4 22
//
