ACCESSION: MSBNK-MSSJ-MSJ00807
RECORD_TITLE: L-Arginine; ESI-QTOF; MS2; NEGATIVE; [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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-00di-0900000000-10fb7c0dbfc00eb7e617
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  131.0811 [C5H12N2O2-H]- 131.082598 11.43 O=C(O)C(N)CCCN True
  156.076 [C6H13N3O2-3H]- 156.077843 11.81 O=C(O)CCCCNC(=N)N True
  173.1023 [C6H14N4O2-H]- 173.104403 12.15 O=C(O)C(N)CCCNC(=N)N True
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  41.0138 0.0407 7
  131.0811 2.70292 471
  156.076 0.24426 43
  173.1023 5.73077 999
//