ACCESSION: MSBNK-NAIST-KNA00324
RECORD_TITLE: Tyramine; LC-ESI-ITFT; MS; 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
COMMENT: [Spectral] Tyramine (exact mass = 137.08406) and Glutathione (exact mass = 307.08381) 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 5.498028 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 138.091064

PK$SPLASH: splash10-0079-0902000000-f09759fc06ef461f3aa5
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  100.111848 50134.832031 1
  103.054040 418084.625000 5
  118.064968 90313.445313 1
  120.936098 44686.050781 1
  120.994901 63759.464844 1
  121.021805 48403.496094 1
  121.041422 214573.500000 3
  121.053245 62390.003906 1
  121.056012 88394.796875 1
  121.056767 59114.972656 1
  121.057270 60923.976563 1
  121.058025 67449.281250 1
  121.058780 96061.554688 1
  121.060038 207298.156250 2
  121.061296 83107.679688 1
  121.062554 542562.000000 6
  121.064566 44697096.000000 526
  121.066579 676022.625000 8
  121.068089 102441.890625 1
  121.069095 239219.734375 3
  121.070102 56574.070313 1
  121.071108 96427.343750 1
  121.071863 49889.230469 1
  121.073121 112830.148438 1
  121.073876 44484.746094 1
  121.075638 48060.273438 1
  121.076393 42839.238281 1
  121.087717 206317.250000 2
  121.107603 45119.023438 1
  121.134291 65232.542969 1
  121.193492 55893.277344 1
  122.065838 54621.312500 1
  122.067876 3631188.750000 43
  122.069914 45317.531250 1
  135.087701 48877.386719 1
  137.621353 70513.382813 1
  137.934458 91194.203125 1
  138.006393 129741.929688 2
  138.010068 47698.960938 1
  138.038859 96399.250000 1
  138.062756 381615.937500 4
  138.066127 50763.410156 1
  138.068578 50159.613281 1
  138.074707 55274.996094 1
  138.075320 55508.410156 1
  138.077159 108178.750000 1
  138.078078 63187.949219 1
  138.078998 66463.914063 1
  138.080530 176060.187500 2
  138.081450 136378.031250 2
  138.082062 113730.609375 1
  138.082982 129905.429688 2
  138.083901 168295.156250 2
  138.085434 395674.281250 5
  138.086966 154300.625000 2
  138.088499 955020.187500 11
  138.090951 84855120.000000 999
  138.093403 1146929.250000 14
  138.095242 196374.953125 2
  138.096468 446769.843750 5
  138.097694 126877.421875 1
  138.098920 196775.609375 2
  138.100147 103749.406250 1
  138.101373 210663.281250 2
  138.102292 79319.335938 1
  138.103825 67298.773438 1
  138.104438 87093.585938 1
  138.105358 85034.812500 1
  138.106278 57553.714844 1
  138.107197 49842.261719 1
  138.108117 49135.644531 1
  138.113022 51992.304688 1
  138.115781 52531.929688 1
  138.119461 388316.187500 5
  138.143379 93098.906250 1
  138.172212 58959.105469 1
  138.175893 129562.414063 2
  138.248018 100349.468750 1
  138.562956 72122.242188 1
  139.091283 64669.285156 1
  139.094072 6271103.500000 74
  139.096550 97029.164063 1
  140.096886 104347.710938 1
  141.195794 45565.585938 1
  141.958171 52445.281250 1
  158.002552 103091.250000 1
  171.148702 742696.812500 9
  172.976261 89758.492188 1
  174.127150 271111.781250 3
  179.047813 56309.199219 1
  182.984328 190092.359375 2
  187.125577 73724.023438 1
  189.122803 213665.328125 3
  194.116962 687475.750000 8
  199.179311 47422.183594 1
  242.561077 240469.656250 3
  282.179996 100331.554688 1
  290.079557 59323.800781 1
  300.215530 67411.843750 1
  307.073946 91676.820313 1
  307.083094 12776266.000000 150
  307.091226 130831.710938 2
  307.176627 42977.269531 1
  307.584810 3174523.250000 37
  307.995850 54987.363281 1
  308.071415 59372.476563 1
  308.082650 268188.343750 3
  308.089800 18553802.000000 218
  308.097972 170425.984375 2
  308.102058 69165.054688 1
  308.108187 67198.710938 1
  308.184816 52679.250000 1
  308.231829 130110.414063 2
  308.581700 84738.414063 1
  309.086069 60221.023438 1
  309.093254 1384310.500000 16
  310.085115 358680.375000 4
  310.092334 61222.972656 1
  311.087975 48378.511719 1
  314.089118 58916.804688 1
  391.282894 303166.031250 4
  392.284786 59180.949219 1
  414.282608 66135.414063 1
  484.113777 49187.253906 1
  484.552680 55398.609375 1
  528.365618 644374.062500 8
  529.367237 118006.468750 1
  613.157071 1535031.375000 18
  614.159174 183393.062500 2
  615.152208 45669.156250 1
  615.169500 131964.812500 2
  920.243180 56528.519531 1
//