ACCESSION: MSBNK-BAFG-CSL23111013034
RECORD_TITLE: Tryptamine; 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$NAME: Tryptamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-029i-9100000000-fa9b186ce1ed2cc23601
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  39.0232 1.5 104
  50.0153 1.7 118
  51.0233 2.7 188
  61.0078 1 69
  62.0154 1.8 125
  63.023 6 419
  64.0314 0.7 48
  65.0385 4.2 293
  74.0148 1.7 118
  75.0235 2.3 160
  76.0317 0.5 34
  77.0387 2.1 146
  89.0389 14.3 999
  90.0465 1.5 104
  91.0554 1.4 97
  102.0462 0.4 27
  114.0479 0.4 27
  115.0541 5.1 356
  116.0541 0.5 34
  117.0559 0.7 48
  140.0457 0.4 27
  141.056 0.7 48
//