ACCESSION: MSBNK-RIKEN-PR100720
RECORD_TITLE: L-beta-Homotyrosine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: L-beta-Homotyrosine
CH$NAME: (S)-3-Amino-4-(4-hydroxyphenyl)butyric acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₀H₁₃NO₃
CH$EXACT_MASS: 195.08954
CH$SMILES: OC(=O)CC(N)Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C10H13NO3/c11-8(6-10(13)14)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5-6,11H2,(H,13,14)/t8-/m1/s1
CH$LINK: CHEMSPIDER 2042281
CH$LINK: NIKKAJI J57.553D
CH$LINK: PUBCHEM CID:2761554
CH$LINK: INCHIKEY VUNPIAMEJXBAFP-MRVPVSSYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 194.08174
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001l-0900000000-2215f784e70e7cef21c7
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  133.0657 267.2 999
  134.0617 35.46 133
  194.0817 246.2 920
//