ACCESSION: MSBNK-BAFG-CSL23111015690
RECORD_TITLE: 1-Benzothiazol-2-yl-ethylamine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-000i-9000000000-a306e542407397fe70e9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  35.9989 2.4 303
  37.0068 7.9 999
  38.0027 0.7 88
  38.0147 4.5 569
  39.0223 2.6 328
  42.033 0.8 101
  43.971 1.5 189
  44.9785 2 252
  49.0068 1.6 202
  50.0145 2.4 303
  61.0064 1.8 227
  62.0144 1.5 189
  67.9706 2.1 265
  68.9785 4.6 581
  74.0148 0.4 50
//