ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000018
RECORD_TITLE: Tyramine; LC-ESI-ITFT; MS2; CE 70 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 70eV
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$CHROMATOGRAPHY: RETENTION_TIME 509.002 s
AC$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$SPLASH: splash10-00di-0900000000-9e5f9483a94586df5ca2
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  51.057686 1200.773926 5
  53.193432 1033.481689 4
  57.358028 1203.028198 5
  60.602314 1114.769165 5
  62.626198 1149.558472 5
  64.290359 1352.977417 6
  67.67778 1081.228027 4
  68.476768 1163.863281 5
  68.879524 1190.269531 5
  74.001465 1197.912842 5
  80.897873 1401.025757 6
  86.697899 1106.907104 5
  88.204239 1069.282715 4
  90.921722 1107.333252 5
  92.947548 1110.144165 5
  95.531097 1105.293213 5
  96.960838 2243.198242 9
  98.41317 1106.143311 5
  102.386971 1070.497314 4
  109.813461 1342.778931 6
  117.218575 1257.213623 5
  119.898506 1431.678955 6
  120.044189 242073.9375 999
  124.967888 1449.711792 6
  130.024109 1074.016602 4
  141.286453 1356.182617 6
  154.837265 1302.376709 5
  155.500778 1056.275757 4
  159.53299 1118.723267 5
  163.757767 1089.128784 4
  189.0728 1124.088013 5
  194.767166 1649.899902 7
  198.466385 1010.109253 4
//