ACCESSION: MSBNK-NAIST-KNA00327
RECORD_TITLE: Tyramine; LC-ESI-ITFT; MS2; m/z:308.09; 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 5.511150 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 179.031662
MS$FOCUSED_ION: PRECURSOR_M/Z 308.09

PK$SPLASH: splash10-004i-0930000000-d08de99a1ece2ad8acb6
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  116.047470 3210.871582 19
  130.065613 11400.166992 69
  131.147842 1037.236694 6
  132.111328 162.686890 1
  144.091675 6116.073242 37
  145.191193 130.942398 1
  146.100845 203.138901 1
  162.032486 48969.433594 295
  171.215302 455.376038 3
  177.035675 147.901733 1
  179.031662 165972.000000 999
  180.089813 96.752136 1
  199.043121 142.092209 1
  205.076141 216.268890 1
  215.020294 1351.361084 8
  231.241760 350.849823 2
  233.013580 29651.521484 178
  234.078979 106.523880 1
  234.940918 93.944359 1
  238.088684 102.301147 1
  238.708099 124.324608 1
  242.861633 3500.666504 21
  243.779510 1147.938721 7
  245.168579 1944.803955 12
  246.983032 182.792801 1
  256.193817 85.959793 1
  257.171509 219.330734 1
  260.721069 301.670258 2
  261.651855 224.646790 1
  267.400452 327.995361 2
  269.702271 1813.098267 11
  270.490906 2276.503418 14
  272.133179 2079.054932 13
  273.104706 115.011520 1
  275.669220 3194.404297 19
  276.440216 3378.882324 20
  279.134613 370.733246 2
  290.176758 9928.442383 60
  291.262665 3031.526367 18
  298.880188 11201.318359 67
  299.641693 2651.173584 16
  332.300690 88.912315 1
  355.153442 10376.837891 62
  356.144348 3586.281006 22
  357.123932 3152.590576 19
  381.005341 452.047852 3
  382.093903 113.224411 1
  383.013306 174.488754 1
  409.258026 1629.254639 10
  410.235474 783.874695 5
  411.276642 667.489258 4
  466.138824 397.899078 2
  467.115753 223.788559 1
  468.146149 133.928635 1
  468.922668 99.598923 1
  484.127045 4949.222168 30
  485.247772 3270.367676 20
  486.307281 1594.964478 10
  520.332703 87.489059 1
  538.260254 986.180969 6
  539.196594 872.253174 5
  540.126892 444.596893 3
//