ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000017
RECORD_TITLE: Tyramine; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Tyramine
CH$COMPOUND_CLASS: Natural Product; Amine
CH$FORMULA: C₈H₁₁NO
CH$EXACT_MASS: 137.08406
CH$SMILES: C1=CC(=CC=C1CCN)O
CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
CH$LINK: PUBCHEM CID:5610
CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2043874

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 508.262 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 138.09134
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-65eeb2d3f37cd316a8c0
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.694462 1246.0896 6
  57.889111 1134.420166 6
  65.245659 1249.109497 6
  66.157784 1095.552002 5
  67.461014 1129.852905 6
  69.602898 1032.874512 5
  77.219337 1029.37085 5
  91.066689 1312.350098 6
  92.039513 1163.424316 6
  96.960655 2635.748291 13
  99.719177 1165.193237 6
  101.260651 1019.988098 5
  102.279175 1196.696655 6
  110.984009 1278.981567 6
  116.405701 1097.135132 5
  120.044182 203888.390625 999
  122.743988 1145.171997 6
  123.825714 1180.380249 6
  130.904556 1131.971558 6
  141.650177 1566.657593 8
//