MassBank Record: MSJ00039



 N-(3-Oxobutyl)-tyrosine; LC-ESI-QQ; MS2; [M+H]+; Positive 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00039
RECORD_TITLE: N-(3-Oxobutyl)-tyrosine; LC-ESI-QQ; MS2; [M+H]+; Positive
DATE: 2017.07.13 (2016.10.24)
AUTHORS: , Takahashi, Y., Horiyama, S, et al, Mukogawa Women's University
LICENSE: CC BY
COPYRIGHT: Takahashi, Y., Horiyama, S, et al, Mukogawa Women's University
PUBLICATION: Chem. Pharm. Bull, 2013, 61 (1), pp 85-89. DOI: 10.1248/cpb.c15-00986

CH$NAME: N-(3-Oxobutyl)-tyrosine CH$NAME: [3-(4'-Hydroxyphenyl)-2-(3''-oxobutylamino)-propanoic acid] CH$COMPOUND_CLASS: Natural Product; amino acid derivative CH$FORMULA: C13H17NO4 CH$EXACT_MASS: 251.11576 CH$SMILES: CC(=O)CCNC(C(O)=O)Cc(c1)ccc(O)c1 CH$IUPAC: InChI=1S/C13H17NO4/c1-9(15)6-7-14-12(13(17)18)8-10-2-4-11(16)5-3-10/h2-5,12,14,16H,6-8H2,1H3,(H,17,18) CH$LINK: INCHIKEY UTJBBUZXYRKCRR-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:133052748
AC$INSTRUMENT: Quattro Premier, Micromass. Alliance HT 2795,Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 13 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Ar AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME C18(ODS), Cosmosil 5C18-AR-II,4.6 x 150 mm, 4.4 microm AC$CHROMATOGRAPHY: FLOW_GRADIENT A: 0.05%HCOOH, B: CH3OH, linear gradient 5% B - 40% B - 95% B - 5% B AC$CHROMATOGRAPHY: RETENTION_TIME 11.11 min
MS$FOCUSED_ION: PRECURSOR_M/Z 252.12413 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0007-0900000000-06561222f01e2dd701e0 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 87.9 100 11 122.9 55 6 148 8890 998 165 389 44 166 157 18 194.1 8900 999 206.2 447 50 208.1 51 6 252.2 777 87 //

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