ACCESSION: MSBNK-MSSJ-MSJ00348
RECORD_TITLE: Asymmetric dimethylarginine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2020.12.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 203.150237
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-a6d1886303eca3e4bcbd
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  28.0187 9.948 27
  30.0343 17.04 46
  41.0392 27.544 74
  42.0346 14.352 39
  43.0297 29.19 79
  43.0546 60.098 162
  44.05 44.675 120
  46.0652 306.629 826
  55.0297 39.262 106
  56.0375 36.004 97
  57.0456 14.335 39
  68.0503 27.41 74
  70.0649 370.727 999
  71.06 249.914 673
  72.0815 20.859 56
  88.088 18.926 51
//