ACCESSION: MSBNK-Antwerp_Univ-METOX_P100801_EF88
RECORD_TITLE: L-Arginine standard; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1008

CH$NAME: L-Arginine standard
CH$NAME: Arginine
CH$NAME: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₄N₄O₂
CH$EXACT_MASS: 174.1117
CH$SMILES: C(C[C@@H](C(=O)O)N)CN=C(N)N
CH$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)/t4-/m0/s1
CH$LINK: CAS 74-79-3
CH$LINK: CHEBI 16467
CH$LINK: KEGG D02982
CH$LINK: PUBCHEM CID:6322
CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N
CH$LINK: COMPTOX DTXSID6041056

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.254 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 175.1216
MS$FOCUSED_ION: PRECURSOR_M/Z 175.119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2034748
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-0159-0900000000-908d1e8b3f68dfd976f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0924 CH12NO+ 1 54.0913 20.5
  55.0548 C4H7+ 1 55.0542 10.24
  63.0802 C3H11O+ 2 63.0804 -4.27
  84.0812 C5H10N+ 1 84.0808 5.64
  87.0934 C4H11N2+ 1 87.0917 20.03
  113.0725 C5H9N2O+ 1 113.0709 14.11
  114.1121 CH14N4O2+ 1 114.1111 8.09
  116.0732 C5H10NO2+ 1 116.0706 22.65
  117.089 C4H11N3O+ 2 117.0897 -6.07
  130.1002 C5H12N3O+ 1 130.0975 20.81
  140.0821 C6H10N3O+ 1 140.0818 1.57
  141.068 C6H9N2O2+ 1 141.0659 15.37
  157.1109 C6H13N4O+ 1 157.1084 16.22
  158.0952 C6H12N3O2+ 1 158.0924 17.54
  175.1229 C6H15N4O2+ 1 175.119 22.81
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  54.0924 46.2 3
  55.0548 694.1 51
  63.0802 15.2 1
  84.0812 39.8 2
  87.0934 110.2 8
  113.0725 319.5 23
  114.1121 143.4 10
  116.0732 13454.9 999
  117.089 19 1
  130.1002 7838.3 581
  140.0821 19.1 1
  141.068 105.7 7
  157.1109 114 8
  158.0952 2261.5 167
  175.1229 2289.1 169
//