ACCESSION: MSBNK-BAFG-CSL23111027135
RECORD_TITLE: Thieno[3,2-b]pyridin-7-ol; LC-ESI-QTOF; MS2; 70 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 70
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$SPLASH: splash10-000i-9000000000-98188938c76e8cf3d811
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  35.9993 2 42
  37.0076 12.3 263
  38.0036 0.8 17
  38.0154 9.5 203
  39.0232 46.7 999
  40.0186 2.8 59
  41.0269 1.2 25
  42.0336 0.7 14
  43.9715 1 21
  44.0133 2.2 47
  44.9794 28.5 609
  49.0078 0.6 12
  50.0151 3.8 81
  51.0226 4.1 87
  52.018 1.5 32
  52.0313 0.9 19
  53.0024 11.1 237
  53.0386 14.3 305
  54.0336 1.6 34
  55.0178 1.8 38
  56.9792 3.9 83
  57.9872 3.5 74
  59.9981 0.5 10
  61.0063 2.5 53
  62.0153 6.2 132
  63.0231 10.3 220
  64.0178 1.9 40
  64.0299 0.5 10
  65.0385 0.5 10
  66.0336 0.5 10
  67.0407 3.9 83
  67.9711 2.1 44
  68.0129 2.4 51
  68.9789 14.3 305
  69.9876 3.1 66
  70.9955 3 64
  75.01 6.1 130
  76.0179 12.1 258
  78.0342 0.5 10
  79.0406 0.8 17
  80.049 6.3 134
  80.9784 2.1 44
  81.9868 1.2 25
  82.9942 3.4 72
  83.9897 0.8 17
  84.0015 0.7 14
  90.0326 0.8 17
  91.0411 0.6 12
  92.9786 0.6 12
  94.0274 1.4 29
  94.9958 3.5 74
  96.0026 0.9 19
  97.01 4.2 89
  110.005 0.5 10
//
