ACCESSION: MSBNK-MSSJ-MSJ00805
RECORD_TITLE: L-Arginine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-00dl-9000000000-c487e7d304c7f2919c9d
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  27.0226 [C2H6-3H]+ 27.022926 12.05 CC True
  28.0177 [CH3N-H]+ 28.018175 16.95 N=C True
  30.0334 [CH3N+H]+ 30.033825 14.15 N=C True
  41.0383 [C3H8-3H]+ 41.038575 6.71 CCC True
  43.0287 [CH4N2-H]+ 43.029075 8.72 N=CN True
  43.0539 [C3H8-H]+ 43.054226 7.56 CCC True
  60.0554 [CH5N3+H]+ 60.055624 3.73 N=C(N)N True
  70.0647 [C4H11N-3H]+ 70.065126 6.08 NCCCC True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  27.0226 0.8082 32
  28.0177 12.4555 490
  30.0334 5.0855 200
  41.0383 2.2256 88
  43.0287 9.7197 382
  43.0539 2.993 118
  44.0366 1.0854 43
  60.0554 0.9869 39
  70.0647 25.396 999
//