ACCESSION: MSBNK-BGC_Munich-RP001202
RECORD_TITLE: L-Arginine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 12

CH$NAME: L-Arginine
CH$NAME: (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₄N₄O₂
CH$EXACT_MASS: 174.11168
CH$SMILES: C(C[C@@H](C(=O)O)N)CNC(=N)N
CH$IUPAC: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
CH$LINK: CAS 74-79-3
CH$LINK: CHEBI 16467
CH$LINK: KEGG C00062
CH$LINK: PUBCHEM CID:6322
CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N
CH$LINK: CHEMSPIDER 6082
CH$LINK: COMPTOX DTXSID6041056

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0596
MS$FOCUSED_ION: PRECURSOR_M/Z 175.119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-00vi-3900000000-2d16b63fb1a9005b7ec5
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  61.0518 156 59
  71.0487 562 215
  72.0804 1848 710
  87.0321 42 16
  97.0763 96 36
  98.0599 80 30
  103.0131 64 24
  112.0871 264 101
  113.091 82 31
  115.0852 44 16
  116.0703 2292 880
  130.0972 734 282
  131.0061 80 30
  158.0919 1264 485
  175.1183 2600 999
//