ACCESSION: MSBNK-NAIST-KNA00095
RECORD_TITLE: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z:175.12; 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$NAME: L-Arginine
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 4.081987 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 158.037003
MS$FOCUSED_ION: PRECURSOR_M/Z 175.12

PK$SPLASH: splash10-0a4i-2900000000-28814246b728a51e761c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  59.955185 110749.664063 565
  70.031677 31018.542969 158
  72.042114 4995.034180 25
  97.148117 1072.365112 5
  98.053879 1454.309326 7
  112.095001 18310.779297 93
  113.087402 1828.112061 9
  114.174088 9235.285156 47
  115.288940 8556.932617 44
  115.996017 136955.859375 699
  130.039566 82968.414063 423
  131.019653 264.885529 1
  132.187653 402.341919 2
  133.010803 2422.463623 12
  140.154587 6970.559082 36
  141.184311 646.359131 3
  145.952713 225.578400 1
  157.089493 142326.703125 726
  158.037003 195845.625000 999
  158.748215 999.537231 5
  175.059250 134.469910 1
//