ACCESSION: MSBNK-BAFG-CSL23111015699
RECORD_TITLE: 1-Benzothiazol-2-yl-ethylamine; 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$NAME: 1-Benzothiazol-2-yl-ethylamine
CH$COMPOUND_CLASS:
CH$FORMULA: C₉H₁₀N₂S
CH$EXACT_MASS: 178.0565
CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N
CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3
CH$LINK: CAS 177407-14-6
CH$LINK: INCHIKEY LXVJOKQWUUSEEO-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 5.162 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 179.0638
MS$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$SPLASH: splash10-00kr-9000000000-b93b23fb89f5b98b9eb4
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  35.9988 1.4 124
  37.0067 8.5 758
  38.0037 0.7 62
  38.0144 6.8 606
  39.0224 7.7 686
  42.0333 1.5 133
  43.9705 1.1 98
  44.0486 1.1 98
  44.9784 2.7 240
  49.0065 1.5 133
  50.0144 3.9 347
  51.022 1 89
  57.9865 0.4 35
  61.0061 1.2 107
  62.014 2 178
  63.0219 1.1 98
  67.9708 3.5 312
  68.9785 11.2 999
  73.0059 0.4 35
  74.0136 1 89
  92.9782 0.7 62
//