ACCESSION: MSBNK-BAFG-CSL23111012472
RECORD_TITLE: 2-Piperidin-3-yl-benzothiazole; LC-ESI-QTOF; MS2; 90 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 90
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$SPLASH: splash10-066r-9500000000-725fad91f0ad803302ee
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  37.0075 0.4 14
  38.0164 0.4 14
  39.0224 2.1 74
  42.0341 0.6 21
  44.0493 1.8 63
  44.9791 7.5 264
  50.0141 0.9 31
  51.0225 2.8 98
  54.0339 0.5 17
  57.9871 2.6 91
  63.0228 2.3 81
  65.0385 15.3 540
  67.9717 1.1 38
  68.9795 28.3 999
  70.065 0.8 28
  70.9942 0.7 24
  74.016 0.8 28
  75.0227 1.2 42
  76.0185 0.5 17
  76.0309 0.4 14
  77.0383 11.9 420
  78.0469 0.7 24
  80.9795 0.8 28
  81.9868 13.2 465
  82.9964 0.5 17
  89.0383 4.1 144
  90.0476 1.1 38
  91.0543 0.7 24
  92.9789 4.5 158
  94.9952 0.6 21
  96.0037 0.6 21
  102.0336 0.9 31
  103.0551 1 35
  104.0492 2.4 84
  106.9959 1.7 60
  108.0028 21 741
  109.0109 10.7 377
  115.0536 0.8 28
  116.0486 1.2 42
  117.057 2 70
  121.0103 5.7 201
  128.0565 0.6 21
  130.0644 1.6 56
  136.024 0.6 21
  146.0124 0.6 21
  148.0212 5.3 187
  149.0279 2 70
  160.0167 0.4 14
  172.018 0.7 24
  173.0298 2.7 95
  174.0373 0.8 28
//
