ACCESSION: MSBNK-NAIST-KNA00413
RECORD_TITLE: L-(+)-Arginine; LC-ESI-ITFT; MS2; m/z:175.12; 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 4.087622 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 158.068558
MS$FOCUSED_ION: PRECURSOR_M/Z 175.12

PK$SPLASH: splash10-0a4i-2900000000-c930c47ecbe6975a00fc
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  59.949654 87574.414063 541
  60.695862 83.618118 1
  69.960846 22397.613281 138
  72.037979 4691.522461 29
  96.991943 1304.175781 8
  98.078613 841.398376 5
  112.142166 14726.501953 91
  113.102371 1508.254883 9
  114.133942 7642.892578 47
  115.229965 6845.449219 42
  116.066605 108113.585938 668
  129.992996 69765.742188 431
  131.055557 275.644928 2
  132.066315 713.129578 4
  133.075684 1849.951660 11
  140.032867 7000.950195 43
  141.004379 1017.148438 6
  157.114944 127515.140625 788
  158.068558 161693.468750 999
  159.034668 99.222862 1
  175.132294 521.882141 3
//