ACCESSION: MSBNK-NAIST-KNA00081
RECORD_TITLE: Tyramine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] Tyramine (exact mass = 137.08406) and L-Methionine (exact mass = 149.05105) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.

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$MASS_SPECTROMETRY: MS_TYPE MS
AC$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 5.463565 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 138.091156

PK$SPLASH: splash10-000i-0900000000-d7e9a8705227b4504c5c
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  103.054040 325258.125000 3
  104.052614 127824.953125 1
  118.064968 57019.222656 1
  118.086294 94695.273438 1
  120.936851 54789.652344 1
  120.995153 77579.468750 1
  121.041673 292539.593750 3
  121.056264 125061.054688 1
  121.057270 154480.703125 1
  121.058276 118941.875000 1
  121.059283 113382.718750 1
  121.060792 302001.968750 3
  121.061547 184700.765625 2
  121.062554 513402.125000 5
  121.064566 51885404.000000 493
  121.066831 587526.000000 6
  121.068089 198246.890625 2
  121.069095 309340.125000 3
  121.071360 132593.953125 1
  121.072618 74470.515625 1
  121.073373 92371.203125 1
  121.077148 62786.031250 1
  121.087717 273960.781250 3
  121.107351 57302.472656 1
  121.134291 91748.898438 1
  121.192736 66350.046875 1
  122.067876 4234223.500000 40
  123.071073 65207.148438 1
  133.031662 638649.687500 6
  133.071956 244413.937500 2
  137.621658 92102.406250 1
  137.935376 98712.406250 1
  138.006393 148926.515625 1
  138.010068 58730.804688 1
  138.039165 105975.007813 1
  138.063063 546164.750000 5
  138.066433 64508.750000 1
  138.071949 60784.531250 1
  138.073175 71022.687500 1
  138.075933 109464.695313 1
  138.077159 64274.250000 1
  138.078078 72948.000000 1
  138.078998 81845.164063 1
  138.079917 94728.187500 1
  138.080837 220285.906250 2
  138.083288 239691.453125 2
  138.084514 154233.437500 1
  138.086353 577942.187500 5
  138.087579 350717.281250 3
  138.088499 984026.937500 9
  138.091257 105073896.000000 999
  138.093709 1172568.125000 11
  138.095242 379634.156250 4
  138.096468 626042.812500 6
  138.097388 86464.843750 1
  138.099227 245943.406250 2
  138.100760 155060.781250 1
  138.101986 186140.609375 2
  138.103825 100841.859375 1
  138.106278 119005.429688 1
  138.108730 92478.601563 1
  138.109956 66876.351563 1
  138.112409 64818.531250 1
  138.115475 55124.046875 1
  138.119461 519855.437500 5
  138.143072 122391.828125 1
  138.172212 62826.429688 1
  138.175893 166204.984375 2
  138.247096 124185.218750 1
  138.562956 90298.234375 1
  139.049463 106969.796875 1
  139.087875 62040.328125 1
  139.091593 81868.375000 1
  139.094072 7518331.500000 71
  139.096860 89841.054688 1
  140.094694 99324.437500 1
  140.097199 89641.109375 1
  149.022904 53790.765625 1
  150.026151 60896.472656 1
  150.052534 76488.546875 1
  150.053923 66718.773438 1
  150.055311 107862.226563 1
  150.058089 13666936.000000 130
  150.060867 125188.250000 1
  150.063992 71703.070313 1
  150.090037 59513.480469 1
  151.061304 505640.343750 5
  152.053716 329176.875000 3
  158.002177 80422.093750 1
  162.075627 71021.421875 1
  163.132278 54997.585938 1
  171.148702 1089974.500000 10
  172.976690 122291.335938 1
  174.127150 422863.156250 4
  182.984328 119402.132813 1
  187.125577 75319.546875 1
  194.117473 1171973.625000 11
  199.179842 97407.742188 1
  203.222581 118748.906250 1
  224.127351 160639.500000 2
  270.154858 282810.375000 3
  282.179996 176433.140625 2
  286.120876 54726.781250 1
  288.179628 61019.996094 1
  300.215530 127779.375000 1
  308.231829 354810.437500 3
  370.256959 83274.414063 1
  391.282894 765613.312500 7
  392.286254 127124.203125 1
  414.282608 77149.156250 1
  422.139636 53024.050781 1
  528.367912 3823117.000000 36
  529.369538 967007.750000 9
  530.371708 124620.296875 1
//