ACCESSION: MSBNK-MSSJ-MSJ00808
RECORD_TITLE: L-Arginine; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 173.10438
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-4ad21e5c7967a7858e28
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0138 [CH4N2-3H]- 41.014522 17.61 N=CN True
  58.0399 [CH5N3-H]- 58.041071 20.18 N=C(N)N True
  131.081 [C5H12N2O2-H]- 131.082598 12.19 O=C(O)C(N)CCCN True
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  41.0138 0.4649 88
  58.0399 0.0663 13
  131.081 5.2965 999
//