ACCESSION: MSBNK-BAFG-CSL23111012471
RECORD_TITLE: 2-Piperidin-3-yl-benzothiazole; LC-ESI-QTOF; MS2; 110 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 110
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$SPLASH: splash10-014i-9100000000-020966869c3ebd3a9d1b
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  37.0072 1.1 27
  38.0151 1 24
  39.0228 3.9 96
  42.0332 0.5 12
  43.972 0.4 9
  44.0496 1.5 37
  44.9791 6 149
  49.0068 0.5 12
  50.015 2.1 52
  51.0231 4.9 121
  57.9868 2.6 64
  61.0077 0.8 19
  62.0154 1.2 29
  63.0229 4.6 114
  65.0388 9.5 236
  67.9715 2 49
  68.9792 40.2 999
  74.0154 2.3 57
  75.0225 2.2 54
  76.0187 0.8 19
  76.0297 0.9 22
  77.0385 6.5 161
  80.9784 1.2 29
  81.9868 11.4 283
  82.9962 0.4 9
  89.0384 3.2 79
  90.0462 0.7 17
  91.9728 0.4 9
  92.9789 4.6 114
  94.9946 0.6 14
  95.9999 0.5 12
  102.0459 0.5 12
  104.0499 0.5 12
  106.9957 1.6 39
  108.0019 5.6 139
  109.011 2.1 52
  115.0522 0.5 12
  121.0104 2 49
  128.0586 0.4 9
  148.0235 0.8 19
//
