ACCESSION: MSBNK-MSSJ-MSJ00449
RECORD_TITLE: Symmetric dimethylarginine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
DATE: 2020.10.28
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 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: Symmetric dimethylarginine
CH$COMPOUND_CLASS: Non-natural product; L-Arginine derivative
CH$FORMULA: C₈H₁₈N₄O₂
CH$EXACT_MASS: 202.14296
CH$SMILES: CNC(=NC)NCCC[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1
CH$LINK: CAS 30344-00-4
CH$LINK: CHEBI 25682
CH$LINK: CHEMSPIDER 147942
CH$LINK: INCHIKEY HVPFXCBJHIIJGS-LURJTMIESA-N
CH$LINK: PUBCHEM CID:169148

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 203.15024
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00xr-4920000000-73b75f8e787f34ffa068
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.065 201.3562 681
  71.0605 83.6487 283
  72.0816 12.3108 42
  88.0870 91.164 308
  115.0866 107.6082 364
  116.0701 295.4725 999
  126.1033 26.4029 89
  133.0972 91.4056 309
  158.1288 96.5033 326
  172.1075 239.2049 809
  203.1495 239.1562 809
//