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
//