ACCESSION: MSBNK-MSSJ-MSJ00456
RECORD_TITLE: Symmetric dimethylarginine; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 V
DATE: 2021.01.17
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 201.135683
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-1900000000-b17caf0231366a2ffef6
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.0299 13.459 127
  89.0243 9.298 88
  114.056 3.57 34
  131.0817 105.923 999
  170.0935 8.959 84
//