ACCESSION: MSBNK-Washington_State_Univ-BML01842
RECORD_TITLE: 3,4-Dihydroxy-L-phenylalanine; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053

CH$NAME: 3,4-Dihydroxy-L-phenylalanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₁NO₄
CH$EXACT_MASS: 197.068808
CH$SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
CH$IUPAC: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)
CH$LINK: CAS 59-92-7
CH$LINK: CHEMSPIDER 813
CH$LINK: PUBCHEM CID:836
CH$LINK: INCHIKEY WTDRDQBEARUVNC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8020549

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.388
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 135
MS$FOCUSED_ION: PRECURSOR_M/Z 196.0615
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0900000000-0535cbfb1f2866998bd8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  106.0381 35 15
  107.0498 184 76
  108.0179 26 11
  109.029 495 206
  109.0381 25 10
  109.0592 22 9
  121.0302 54 22
  122.0362 787 327
  122.0641 22 9
  123.0439 254 106
  125.0568 32 13
  134.0361 231 96
  135.0447 2405 999
  135.0714 55 23
  135.0827 72 30
  135.1243 30 12
  135.1526 35 15
  144.7568 25 10
  148.6217 29 12
  150.0493 24 10
  160.843 378 157
  160.8785 28 12
  168.1495 25 10
  179.0335 177 74
//