ACCESSION: MSBNK-BAFG-CSL23111013026
RECORD_TITLE: Tryptamine; LC-ESI-QTOF; MS2; 70 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$NAME: Tryptamine
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C₁₀H₁₂N₂
CH$EXACT_MASS: 160.1
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN
CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
CH$LINK: CAS 61-54-1
CH$LINK: INCHIKEY APJYDQYYACXCRM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 4.966 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 161.1073
MS$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$SPLASH: splash10-014r-9400000000-1ce8997a059f4e308c4e
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  39.0231 1.1 63
  50.0155 1 57
  51.0229 2.6 149
  61.0076 0.5 28
  62.0151 1.4 80
  63.0229 3.9 223
  64.0311 1 57
  65.0391 4.6 264
  74.0148 1 57
  75.0229 1.6 91
  76.0334 0.7 40
  77.0386 4.1 235
  89.0388 17.4 999
  90.0467 4.2 241
  91.0546 4.1 235
  101.0395 0.5 28
  102.0446 0.9 51
  114.0467 1 57
  115.0546 12.9 740
  116.0519 0.8 45
  117.0586 2.3 132
  126.047 0.7 40
  128.0516 0.7 40
  140.0486 0.7 40
  141.0578 0.7 40
  142.0643 0.7 40
//