ACCESSION: MSBNK-NAIST-KNA00256
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
COMMENT: [Spectral] L-Lysine (exact mass = 146.10553) and Carnosine (exact mass = 226.10659) 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: 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 3.948380 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 147.112564
PK$SPLASH: splash10-01ot-0910000000-ddddd8f5970d16501f65
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
100.111848 62194.578125 1
102.033553 84089.125000 2
105.547078 52792.402344 1
110.019964 29763.742188 1
110.069461 33489.117188 1
110.071206 1802849.625000 41
110.072515 29836.517578 1
110.073169 25226.863281 1
111.020036 25247.738281 1
111.074631 47228.960938 1
113.707811 30191.316406 1
113.939019 42322.242188 1
113.996932 61291.742188 1
114.020155 44187.656250 1
114.039245 182378.703125 4
114.042695 27812.865234 1
114.048676 26057.085938 1
114.049366 28264.679688 1
114.050057 39593.878906 1
114.051437 39766.886719 1
114.053508 83474.898438 2
114.054658 79359.234375 2
114.055118 57335.546875 1
114.056729 202369.593750 5
114.057419 133782.062500 3
114.058569 630179.687500 14
114.059260 608082.812500 14
114.060410 37796076.000000 859
114.061791 593361.375000 13
114.062481 584508.687500 13
114.064092 199091.234375 5
114.065472 86227.335938 2
114.066623 48068.156250 1
114.067313 97306.835938 2
114.068694 24789.716797 1
114.069154 24910.425781 1
114.069844 30751.769531 1
114.070535 35251.605469 1
114.071225 43255.578125 1
114.074907 28621.574219 1
114.077669 25361.955078 1
114.079050 23075.953125 1
114.081581 186843.656250 4
114.100917 47979.183594 1
114.124172 70982.156250 2
114.181995 49520.968750 1
114.414652 31107.589844 1
114.559034 111918.679688 3
114.559961 44755.781250 1
114.561814 3393252.250000 77
114.563203 54357.464844 1
114.563898 54150.183594 1
115.061868 38744.183594 1
115.063034 40276.550781 1
129.101985 151176.546875 3
130.083960 58795.042969 1
130.086202 3921085.750000 89
130.087884 59653.882813 1
130.088724 48708.195313 1
131.089371 132544.906250 3
137.132305 39147.359375 1
141.958490 222042.031250 5
146.596085 40434.730469 1
146.934947 42595.464844 1
146.964557 22395.275391 1
147.019426 68462.250000 2
147.053439 50611.128906 1
147.071630 23182.255859 1
147.081400 188655.296875 4
147.086791 29413.240234 1
147.089824 24816.044922 1
147.090835 26205.515625 1
147.091845 23063.623047 1
147.096226 30186.810547 1
147.097237 44350.949219 1
147.099259 40938.277344 1
147.100270 23624.779297 1
147.102292 93061.835938 2
147.103977 87900.953125 2
147.104988 71468.656250 2
147.107010 211902.734375 5
147.108021 152657.656250 3
147.109706 653712.375000 15
147.112402 43959572.000000 999
147.114761 670240.312500 15
147.115436 603460.437500 14
147.117795 209739.109375 5
147.119817 95852.179688 2
147.120828 26693.187500 1
147.121502 53100.847656 1
147.122514 103700.109375 2
147.124536 36168.781250 1
147.125210 30379.113281 1
147.126559 29621.845703 1
147.127233 36986.886719 1
147.128581 38444.777344 1
147.129255 27133.054688 1
147.131278 26364.408203 1
147.133975 32580.468750 1
147.138020 26830.000000 1
147.143414 189240.937500 4
147.172075 48140.843750 1
147.205804 74717.585938 2
147.260808 22899.876953 1
147.290516 57564.101563 1
147.631452 33852.847656 1
148.109664 200970.015625 5
148.113068 23199.068359 1
148.115792 2630455.750000 60
148.117835 33363.878906 1
148.118857 39932.777344 1
149.022561 101080.343750 2
149.041805 37759.199219 1
149.116412 104441.375000 2
152.081698 1230041.125000 28
153.084914 22388.992188 1
155.142526 24678.142578 1
156.070113 26600.501953 1
156.071586 25791.812500 1
156.073428 76902.468750 2
156.074533 94932.476563 2
156.076374 5584893.500000 127
156.078584 73099.242188 2
156.079689 69410.140625 2
156.082267 25748.779297 1
156.110263 22315.630859 1
157.079647 211934.765625 5
158.002552 293133.531250 7
158.960868 24581.396484 1
163.132278 94516.531250 2
167.012118 22011.367188 1
171.137707 30690.585938 1
171.149125 969704.500000 22
172.152025 31455.265625 1
174.127150 335753.843750 8
179.062747 33400.437500 1
180.073108 38266.906250 1
180.076760 3079428.250000 70
180.079498 44071.113281 1
180.080868 32151.101563 1
181.079157 63931.488281 1
182.091804 234053.218750 5
182.984796 261374.453125 6
187.125577 134891.359375 3
190.992038 25531.093750 1
198.078436 25400.955078 1
198.083175 60610.960938 1
198.087387 5094383.500000 116
198.090547 71008.203125 2
198.092127 58312.082031 1
199.090140 216687.484375 5
199.179842 49760.414063 1
210.086829 186651.687500 4
223.063237 61230.574219 1
227.053978 72861.984375 2
227.093403 36490.015625 1
227.096635 32704.769531 1
227.098574 29293.083984 1
227.102453 78578.960938 2
227.104392 58013.429688 1
227.108271 255861.468750 6
227.113443 21194772.000000 482
227.117322 291439.375000 7
227.119261 224722.593750 5
227.121201 43576.625000 1
227.123787 76087.437500 2
227.127020 32442.968750 1
227.132192 35613.929688 1
227.172931 72897.210938 2
227.292626 27480.892578 1
228.110364 121507.984375 3
228.116872 1804657.125000 41
229.117139 38284.832031 1
229.119104 34454.808594 1
279.157671 25590.570313 1
282.220291 26281.146484 1
293.216979 239529.640625 5
293.220772 50611.773438 1
294.221033 23858.048828 1
301.114593 142688.500000 3
301.118541 23226.464844 1
373.217658 123506.140625 3
391.282894 744987.562500 17
392.284786 96199.468750 2
453.217244 149476.703125 3
537.387252 166567.609375 4
538.388690 51079.300781 1
//
