MassBank Record: MSBNK-MSSJ-MSJ00345
ACCESSION: MSBNK-MSSJ-MSJ00345
RECORD_TITLE: Asymmetric dimethylarginine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 20 V
DATE: 2020.11.12
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 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$SPLASH: splash10-0g4s-9430000000-d13e055974b28b57478c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
46.065 266.246 729
70.0649 275.153 754
71.0604 111.45 305
72.0814 48.781 134
88.0866 303.843 832
112.088 27.325 75
115.0874 49.434 135
116.0701 323.208 885
133.0983 21.573 59
158.0924 79.659 218
158.1275 42.701 117
203.1491 364.79 999
//
system version 2.2.6-SNAPSHOT