ACCESSION: MSBNK-IPB_Halle-PB000419
RECORD_TITLE: Arginine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 254
COMMENT: CONFIDENCE confident structure

CH$NAME: Arginine
CH$NAME: 2-amino-5-(diaminomethylideneamino)pentanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₆H₁₄N₄O₂
CH$EXACT_MASS: 174.11168
CH$SMILES: C(CC(C(=O)O)N)CN=C(N)N
CH$IUPAC: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)
CH$LINK: INCHIKEY ODKSFYDXXFIFQN-UHFFFAOYSA-N
CH$LINK: KEGG C00062
CH$LINK: PUBCHEM CID:232
CH$LINK: COMPTOX DTXSID8022618

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-02or-6900000000-98449aaa9836075e40a1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  60.056 6660.718 665
  70.066 10000.000 999
  72.081 727.884 71
  97.078 121.909 11
  98.061 89.922 7
  98.987 126.611 11
  112.087 895.029 88
  113.073 119.335 10
  114.104 217.562 20
  115.089 240.523 23
  116.073 7999.005 798
  130.097 2939.577 292
  141.068 109.347 9
  157.110 395.792 38
  158.094 2475.589 246
  175.120 7862.063 785
//