ACCESSION: MSBNK-BAFG-CSL23111012480
RECORD_TITLE: 2-Piperidin-3-yl-benzothiazole; LC-ESI-QTOF; MS2; 130 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$NAME: 2-Piperidin-3-yl-benzothiazole
CH$FORMULA: C12H14N2S
CH$EXACT_MASS: 218.0878
CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2
CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2
CH$LINK: CAS 750640-97-2
CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N
AC$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 130
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$CHROMATOGRAPHY: RETENTION_TIME 5.623 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 219.095
MS$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$SPLASH: splash10-014i-9000000000-071efb5e9d93d9520e0a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  37.0073 1.7 51
  38.0154 0.9 27
  39.0229 4.5 135
  43.9714 0.6 18
  44.0499 1 30
  44.9794 4.9 147
  49.0079 0.5 15
  50.0153 2.9 87
  51.0231 3.2 96
  57.9875 1.4 42
  61.0074 1 30
  62.0149 1.5 45
  63.0228 4.3 129
  65.0386 3.2 96
  67.9715 2.5 75
  68.9795 33.3 999
  73.0064 0.6 18
  74.0151 2.9 87
  75.0097 0.4 12
  75.0225 1 30
  76.0191 0.8 24
  77.0389 1.4 42
  80.9795 1.7 51
  81.9873 4.9 147
  89.0388 1.3 39
  91.9713 1 30
  92.9794 4.3 129
  106.9944 0.5 15
  108.0021 1.5 45
  115.0518 0.4 12
//
