ACCESSION: MSBNK-MSSJ-MSJ00349
RECORD_TITLE: Asymmetric dimethylarginine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2021.02.05
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-00di-9000000000-5f513f248a480254b481
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  28.0186 24.6 73
  30.0343 27.0 81
  39.0237 11.2 33
  41.0391 37.9 113
  42.0345 20.8 62
  43.0296 45.7 136
  43.0546 62.4 186
  44.0499 59.9 179
  46.0653 276.3 824
  55.0296 58.7 175
  56.0374 57.1 170
  57.0455 26.8 80
  68.0503 30.1 90
  70.065 334.8 999
  71.0602 233.6 697
//