ACCESSION: MSBNK-BAFG-CSL23111013031
RECORD_TITLE: Tryptamine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-014l-4900000000-6c8814d8302fe4ee6461
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.0236 0.9 32
  63.0232 1.1 39
  65.0387 3.6 129
  75.0226 0.7 25
  77.0383 7.5 269
  78.0473 0.5 17
  89.0383 8.5 305
  90.0468 6 215
  91.0542 16.7 600
  101.0388 1.6 57
  102.0466 1 35
  103.0547 1 35
  115.0542 27.8 999
  116.0597 4.7 168
  117.0581 18 646
  118.065 0.7 25
  126.0467 1.8 64
  127.0539 5.6 201
  128.0498 3.9 140
  129.0486 0.5 17
  129.0603 0.6 21
  140.0484 0.9 32
  141.0537 0.9 32
  142.0659 4.2 150
  143.0736 12 431
  144.082 2 71
//