ACCESSION: MSBNK-BAFG-CSL23111012481
RECORD_TITLE: 2-Piperidin-3-yl-benzothiazole; LC-ESI-QTOF; MS2; 80 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 80
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$SPLASH: splash10-0aor-7900000000-0653fc0ba7f510ba3cc7
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  39.023 2.1 65
  42.0334 0.4 12
  43.9711 0.4 12
  44.0498 2.8 87
  44.9793 10.6 333
  51.024 1.9 59
  54.0343 0.4 12
  57.9876 2.8 87
  63.0228 0.9 28
  64.0312 0.5 15
  65.0385 13.7 430
  67.9711 0.6 18
  68.9793 22.5 706
  70.0652 1.6 50
  70.9968 0.4 12
  74.0153 0.5 15
  75.0229 1.3 40
  76.0188 0.5 15
  77.0386 12.4 389
  78.0462 0.9 28
  80.0505 0.6 18
  80.9817 0.4 12
  81.9876 15.4 483
  82.9974 0.6 18
  89.0385 4.1 128
  90.0463 1.5 47
  91.0541 1.1 34
  92.979 2.9 91
  94.9957 0.5 15
  96.0026 0.6 18
  102.0376 1.6 50
  103.0554 0.6 18
  104.0495 5 157
  105.0556 0.6 18
  106.9964 1.5 47
  108.003 31.8 999
  109.0111 19.8 622
  115.0564 0.5 15
  116.0506 2.8 87
  117.0567 5.1 160
  121.0111 8.5 267
  122.0149 1 31
  128.0502 1 31
  129.0625 0.5 15
  130.065 2 62
  135.0124 1 31
  136.02 1.6 50
  146.0108 1 31
  147.0292 0.8 25
  148.0215 14.8 464
  149.0303 8.3 260
  160.023 1.2 37
  162.0369 1.6 50
  172.0202 1 31
  173.0288 6 188
  174.0368 3.1 97
  186.0382 0.7 21
//
