ACCESSION: MSBNK-NAIST-KNA00093
RECORD_TITLE: L-(+)-Arginine; 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-Arginine (exact mass = 174.11168) and L-Histidine (exact mass = 155.06948) 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-Arginine
CH$NAME: (S)-2-Amino-5-guanidinovaleric acid
CH$NAME: L-(+)-Arginine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H14N4O2
CH$EXACT_MASS: 174.11168
CH$SMILES: NC(=N)NCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
CH$LINK: CAS
74-79-3
CH$LINK: CHEBI
16467
CH$LINK: KEGG
C00062
CH$LINK: KNAPSACK
C00001340
CH$LINK: NIKKAJI
J9.182K
CH$LINK: PUBCHEM 3362
CH$LINK: INCHIKEY
ODKSFYDXXFIFQN-BYPYZUCNSA-N
CH$LINK: COMPTOX
DTXSID6041056
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.074270 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 175.118744
PK$SPLASH: splash10-004i-0900000000-bf571b14c4d81e5c3c12
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
100.111848 40008.046875 1
110.070988 484658.343750 9
116.070432 146835.625000 3
129.138290 31575.523438 1
130.097133 257435.656250 5
137.132305 29800.316406 1
141.958490 40412.187500 1
147.112739 732561.187500 13
149.023248 106457.578125 2
155.143256 32400.617188 1
156.042496 51300.324219 1
156.070482 98882.429688 2
156.073428 145878.406250 3
156.076743 14078852.000000 259
156.080057 161358.296875 3
156.083004 113791.656250 2
156.084477 36975.320313 1
156.110263 46520.996094 1
157.073697 89790.539063 2
157.079647 876624.687500 16
158.002552 210051.812500 4
158.091873 146186.906250 3
158.096003 41537.519531 1
163.132671 161961.296875 3
171.149548 696809.125000 13
174.128452 104701.773438 2
174.448759 49056.554688 1
174.897016 51439.796875 1
174.997981 69224.203125 1
175.044778 49375.156250 1
175.078466 166302.328125 3
175.084154 33898.894531 1
175.096407 48710.433594 1
175.099033 59896.199219 1
175.103410 52860.800781 1
175.104285 39858.242188 1
175.106036 67560.882813 1
175.107349 42235.281250 1
175.108662 114446.593750 2
175.111288 357702.531250 7
175.114790 491493.312500 9
175.118729 54367196.000000 999
175.123106 549686.750000 10
175.126170 402102.875000 7
175.127921 137271.218750 3
175.129672 43541.003906 1
175.130548 73485.304688 1
175.132299 50631.187500 1
175.134050 32699.046875 1
175.134926 30734.628906 1
175.135801 30144.701172 1
175.137990 36235.648438 1
175.139304 32246.097656 1
175.140179 44083.867188 1
175.141930 34077.839844 1
175.149811 31340.273438 1
175.151562 34266.949219 1
175.154190 27444.457031 1
175.159006 166946.703125 3
175.192727 46908.550781 1
175.239602 73106.796875 1
175.340863 61024.890625 1
175.792565 48206.410156 1
176.115712 429555.812500 8
176.121892 3357361.250000 62
176.125866 33731.890625 1
177.122123 82812.382813 2
178.058173 522794.281250 10
179.062747 43114.128906 1
182.984328 87602.406250 2
185.114144 180078.390625 3
187.125577 101339.617188 2
193.130714 154815.203125 3
197.100555 2136769.250000 39
198.103186 42335.445313 1
199.179842 70750.539063 1
200.040124 93539.773438 2
201.991508 27796.730469 1
203.222581 560499.187500 10
213.074098 31036.726563 1
219.082437 239014.750000 4
223.062608 107553.453125 2
255.155217 46139.980469 1
265.086809 53436.445313 1
287.068460 40490.613281 1
299.181639 55547.804688 1
311.144984 57882.472656 1
330.187923 404535.187500 7
331.189750 27239.314453 1
333.126724 38844.648438 1
349.229854 2884112.250000 53
350.231736 177281.671875 3
352.168572 252584.640625 5
371.211561 1143339.500000 21
372.213260 54122.402344 1
374.150931 87826.500000 2
391.282894 788467.687500 14
392.284786 88267.070313 2
393.191845 67722.742188 1
413.265143 344206.031250 6
414.266682 56218.277344 1
523.341109 402638.781250 7
524.344343 41703.652344 1
545.321417 98209.343750 2
548.260542 71668.906250 1
697.453613 98746.726563 2
719.433003 44020.796875 1
722.372461 42330.300781 1
//
