ACCESSION: MSBNK-NAIST-KNA00069
RECORD_TITLE: L-(+)-Lysine; 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
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
CH$LINK: COMPTOX
DTXSID6023232
AC$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 A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$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
//
