ACCESSION: MSBNK-MSSJ-MSJ00039
RECORD_TITLE: N-(3-Oxobutyl)-tyrosine; LC-ESI-QQ; MS2; [M+H]+; Positive
DATE: 2017.07.13 (Created 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 micrometer
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
//