ACCESSION: MSBNK-IPB_Halle-PB000420
RECORD_TITLE: Arginine; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9200000000-c4aafb1a16b33b3ac690
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  60.057 3185.358 317
  70.066 10000.000 999
  71.051 169.949 15
  72.081 486.220 47
  112.087 367.108 35
  116.073 2233.184 222
  130.097 1142.874 113
  158.094 331.419 32
  175.120 409.288 39
//