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MassBank Record: MSBNK-NAIST-KNA00326

Tyramine; LC-ESI-ITFT; MS2; m/z:138.09; POS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NAIST-KNA00326
RECORD_TITLE: Tyramine; LC-ESI-ITFT; MS2; m/z:138.09; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: Tyramine
CH$NAME: 2-(p-Hydroxyphenyl)ethylamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H11NO
CH$EXACT_MASS: 137.08406
CH$SMILES: NCCc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
CH$LINK: CAS 51-67-2
CH$LINK: CHEBI 15760
CH$LINK: KEGG C00483
CH$LINK: KNAPSACK C00001435
CH$LINK: NIKKAJI J4.123H
CH$LINK: PUBCHEM 3766
CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2043874

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.505473 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 120.955490
MS$FOCUSED_ION: PRECURSOR_M/Z 138.09

PK$SPLASH: splash10-00di-0900000000-020a5decfb44fc4f97df
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  120.955490 2148775.250000 999
//

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