ACCESSION: MSBNK-MSSJ-MSJ00346
RECORD_TITLE: Asymmetric dimethylarginine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
DATE: 2021.02.01
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$NAME: Asymmetric dimethylarginine
CH$COMPOUND_CLASS: Non-natural product; Arginine derivative
CH$FORMULA: C₈H₁₈N₄O₂
CH$EXACT_MASS: 202.14296
CH$SMILES: CN(C)C(=NCCC[C@@H](C(=O)O)N)N
CH$IUPAC: InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1
CH$LINK: CAS 30315-93-6
CH$LINK: CHEBI 17929
CH$LINK: CHEMSPIDER 110375
CH$LINK: INCHIKEY YDGMGEXADBMOMJ-LURJTMIESA-N
CH$LINK: PUBCHEM CID:123831

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-00di-9200000000-ccab77cc4bb888d467a1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  46.0651 316.689 824
  70.0648 383.726 999
  71.0598 225.517 587
  72.0813 69.139 180
  88.0867 281.387 733
  116.0708 157.628 410
  158.1287 209.806 546
//