ACCESSION: MSBNK-NAIST-KNA00414
RECORD_TITLE: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z:176.12; POS
DATE: 2016.01.19 (Created 2009.11.18, 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 4.094422 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 159.100571
MS$FOCUSED_ION: PRECURSOR_M/Z 176.12

PK$SPLASH: splash10-0a4i-2900000000-1a13d259ec80cfb4cae3
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  60.029579 1193.625977 438
  61.024586 447.305573 164
  69.932968 173.265579 64
  70.969391 263.790131 97
  71.998047 43.385872 16
  72.908867 34.978989 13
  87.183792 3.017851 1
  93.876465 2.979309 1
  99.077484 5.601972 2
  112.095749 81.306831 30
  113.088821 230.199326 85
  114.072220 50.547874 19
  115.103455 100.924751 37
  116.013992 772.190552 284
  117.050598 1575.132324 578
  118.939697 4.197086 2
  120.051559 12.348713 5
  130.105865 303.277679 111
  131.106674 981.233643 360
  132.053329 11.089468 4
  132.824860 8.255420 3
  133.964493 17.451017 6
  134.693161 2.659121 1
  140.051849 10.540838 4
  141.128494 112.503967 41
  142.071365 10.171093 4
  158.036682 2502.438232 919
  159.100571 2720.467285 999
  175.903412 5.411722 2
//