ACCESSION: MSBNK-BAFG-CSL23111027134
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$NAME: Thieno[3,2-b]pyridin-7-ol
CH$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 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$FOCUSED_ION: PRECURSOR_M/Z 152.0165
MS$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$SPLASH: splash10-0f84-9000000000-dce60bf50f48c0ceeabf
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  35.9995 0.7 12
  37.0076 8.8 158
  38.0033 1.4 25
  38.0153 8.2 148
  39.0234 55.3 999
  40.0185 1.7 30
  41.0258 1.4 25
  42.0342 0.7 12
  43.9707 0.7 12
  44.0131 2.1 37
  44.9798 29.7 536
  50.0148 1.8 32
  51.0229 4.6 83
  52.0179 1.2 21
  52.0311 0.9 16
  53.0027 14.5 261
  53.0386 29.6 534
  54.0339 3.8 68
  55.018 4.4 79
  56.9787 2.8 50
  57.9874 4.5 81
  61.0066 2.5 45
  62.0148 3.8 68
  63.0233 17 307
  64.0176 3.1 56
  64.0297 1.2 21
  65.0384 1.9 34
  66.0334 1.2 21
  67.0415 8.5 153
  67.9697 0.6 10
  68.0131 5.3 95
  68.9789 13.3 240
  69.9867 1.8 32
  70.9947 8.7 157
  75.0095 4.4 79
  76.0183 20.3 366
  78.0343 1.9 34
  79.0415 0.8 14
  80.0496 28.7 518
  80.9781 2.4 43
  81.9879 2.9 52
  82.995 11.2 202
  83.9898 2 36
  84.0021 3.5 63
  84.974 0.8 14
  90.0333 3.1 56
  91.0423 2.2 39
  94.029 7.5 135
  94.9945 2.8 50
  96.0023 3.2 57
  97.0109 28.7 518
  98.0054 1.8 32
  100.0205 0.8 14
  106.9937 0.9 16
  110.0053 8.2 148
  110.9993 2.2 39
  111.9843 0.7 12
  120.0437 1.2 21
  122.0064 0.7 12
  123.0134 2.5 45
  134.0043 1.4 25
  152.0144 1.4 25
//
