ACCESSION: MSBNK-MSSJ-MSJ00800
RECORD_TITLE: L-Arginine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 10 V
DATE: 2021.11.16
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: L-Arginine
CH$COMPOUND_CLASS: L-alpha-Amino acid
CH$FORMULA: C₆H₁₄N₄O₂
CH$EXACT_MASS: 174.11166
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$LINK: CHEMSPIDER 6082
CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N
CH$LINK: PUBCHEM CID:6322

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 175.11894
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0229-9000000000-2752ebe5421907611905
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  60.0553 [CH5N3+H]+ 60.055624 5.39 N=C(N)N True
  70.0645 [C4H11N-3H]+ 70.065126 8.93 NCCCC True
  116.0702 [C5H11NO2-H]+ 116.070606 3.5 O=C(O)C(N)CCC True
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  60.0553 50.4818 568
  70.0645 88.7128 999
  116.0702 12.8021 144
//