ACCESSION: MSBNK-NAIST-KNA00325
RECORD_TITLE: Tyramine; LC-ESI-ITFT; MS2; m/z:121.06; 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 5.508388 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 92.977661
MS$FOCUSED_ION: PRECURSOR_M/Z 121.06

PK$SPLASH: splash10-0006-9000000000-9ffe6ee0ce68182216f7
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  52.889317 43.759624 1
  54.479389 22.596924 1
  76.956604 587.526428 17
  78.975700 139.311340 4
  91.028076 3739.940186 108
  92.977661 34686.105469 999
  95.090897 37.491959 1
  103.084686 3611.399414 104
  104.079971 45.580517 1
  117.960281 32.469795 1
//