ACCESSION: MSBNK-BAFG-CSL23111015695
RECORD_TITLE: 1-Benzothiazol-2-yl-ethylamine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00kr-9000000000-a8782155b09b63aa8901
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  35.999 1.1 42
  37.007 7.9 307
  38.0027 0.4 15
  38.0145 6.3 244
  39.0225 25.7 999
  42.0337 1.5 58
  43.9715 0.5 19
  44.0488 3.9 151
  44.9786 2.5 97
  49.0063 0.6 23
  50.0146 3.4 132
  51.0222 3.5 136
  57.9866 0.5 19
  61.0073 0.4 15
  62.0142 0.8 31
  63.0218 1.4 54
  65.0378 2.8 108
  67.9709 2 77
  68.9787 23.1 897
  74.014 0.8 31
  80.9784 0.6 23
  81.9866 1.3 50
  92.9787 1.2 46
  108.0011 0.6 23
//