MassBank Record: KNA00069



 L-(+)-Lysine; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00069
RECORD_TITLE: L-(+)-Lysine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Lysine CH$NAME: Lysine acid CH$NAME: 2,6-Diaminohexanoic acid CH$NAME: L-(+)-Lysine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H14N2O2 CH$EXACT_MASS: 146.10553 CH$SMILES: NCCCC[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 CH$LINK: CAS 56-87-1 CH$LINK: CHEBI 18019 CH$LINK: KEGG C00047 CH$LINK: KNAPSACK C00001378 CH$LINK: NIKKAJI J9.176F CH$LINK: PUBCHEM 3349 CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N
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 3.909922 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 147.112625
PK$SPLASH: splash10-0002-0900000000-04f9a62a77fb5a37ca22 PK$NUM_PEAK: 98 PK$PEAK: m/z int. rel.int. 100.111848 110953.109375 2 102.033748 90572.695313 2 102.114781 76549.539063 1 110.019746 47835.507813 1 129.102262 280003.687500 5 129.138567 89430.546875 2 130.008048 28965.527344 1 130.081718 30742.978516 1 130.083680 57575.781250 1 130.086202 5294260.500000 103 130.087603 59094.156250 1 130.088724 60265.414063 1 131.089371 282286.250000 6 133.096896 57621.156250 1 137.132305 70479.726563 1 139.982008 83816.359375 2 141.958810 218900.328125 4 146.596085 42863.906250 1 146.942349 48715.222656 1 147.019426 67443.664063 1 147.055797 57433.218750 1 147.081400 183217.234375 4 147.086791 34981.992188 1 147.088139 36710.609375 1 147.089150 29083.208984 1 147.094204 29675.787109 1 147.095552 40366.402344 1 147.097237 61343.867188 1 147.098922 34868.722656 1 147.100270 50701.496094 1 147.101281 69598.429688 1 147.102292 42030.070313 1 147.103977 177292.953125 3 147.107347 231415.656250 5 147.109706 554616.062500 11 147.112739 51121116.000000 999 147.114424 481925.406250 9 147.115773 570871.250000 11 147.117458 137346.421875 3 147.118469 202173.578125 4 147.119817 111705.085938 2 147.120828 128144.671875 3 147.121502 148944.406250 3 147.124536 66652.820313 1 147.125884 44297.003906 1 147.127907 58467.558594 1 147.128581 60009.562500 1 147.129255 53522.714844 1 147.130604 36936.324219 1 147.136671 43828.792969 1 147.138020 35523.472656 1 147.139368 33293.585938 1 147.143751 181815.718750 4 147.148134 27144.425781 1 147.169377 59209.285156 1 147.205804 70314.781250 1 147.283088 52112.339844 1 147.298958 26543.539063 1 147.631790 42845.097656 1 148.109664 169936.062500 3 148.112728 26482.236328 1 148.113409 30693.861328 1 148.115452 3089420.000000 60 148.118176 34124.648438 1 149.022561 125340.335938 2 149.116068 99185.406250 2 149.118132 26080.410156 1 155.142526 46159.250000 1 158.002552 921293.875000 18 158.096003 46649.570313 1 158.960868 91959.703125 2 163.132671 189438.484375 4 170.096285 46174.449219 1 171.137707 57736.675781 1 171.149125 1220487.500000 24 172.152025 55072.136719 1 174.127584 444423.968750 9 179.063653 70401.890625 1 182.094124 44455.531250 1 182.984796 341417.562500 7 186.955984 67840.078125 1 187.126060 180735.343750 4 190.992536 26383.257813 1 199.028604 44528.812500 1 199.179842 121438.179688 2 203.222581 598092.937500 12 223.063237 246094.500000 5 233.173966 43774.894531 1 263.080586 33908.515625 1 279.157671 39096.996094 1 293.217927 1260839.125000 25 294.220080 56142.386719 1 391.282894 1331947.000000 26 392.286254 187282.609375 4 426.356690 40781.371094 1 436.339497 39034.578125 1 537.389605 485592.937500 9 538.391050 85359.335938 2 //