ACCESSION: MSBNK-NAIST-KNA00096
RECORD_TITLE: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z:176.12; 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 4.087983 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 159.056442
MS$FOCUSED_ION: PRECURSOR_M/Z 176.12

PK$SPLASH: splash10-0a4i-2900000000-cfe7e406be2172e94fba
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  59.895233 2172.820801 512
  61.050106 739.851196 174
  70.005920 409.761993 97
  71.017548 355.003113 84
  71.958740 109.053032 26
  73.052780 68.336723 16
  88.148026 5.628275 1
  88.987907 3.484842 1
  97.017578 5.625670 1
  98.036423 46.822559 11
  98.985779 8.290892 2
  106.087860 4.194045 1
  112.034302 160.736420 38
  113.113525 291.013458 69
  114.119659 123.809799 29
  115.145142 232.473633 55
  115.974670 1546.330811 365
  117.055328 2122.843750 501
  120.028137 28.328297 7
  130.101334 714.915161 169
  131.031189 1518.388306 358
  133.196930 47.678226 11
  134.167923 36.362202 9
  140.063400 39.202473 9
  141.065689 156.243423 37
  142.097824 14.516186 3
  157.066788 862.863403 203
  158.014374 4208.318848 992
  159.056442 4236.421875 999
  160.311432 16.722210 4
  161.292725 4.192944 1
  176.242996 9.071150 2
//