ACCESSION: MSBNK-Washington_State_Univ-BML01822
RECORD_TITLE: 3,4-Dihydroxy-L-phenylalanine; LC-ESI-QTOF; MS2; CE 40 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 0.052

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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 0.385
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 107
MS$FOCUSED_ION: PRECURSOR_M/Z 198.0761
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-bf5afb57c3944eb31c73
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  104.0519 54 10
  105.0359 181 34
  105.0588 102 19
  106.0669 1265 240
  106.0997 55 10
  107.051 5271 999
  107.0764 81 15
  107.0829 75 14
  107.0918 48 9
  107.1048 26 5
  107.1226 43 8
  107.1474 73 14
  107.6021 22 4
  108.0607 30 6
  109.0292 324 61
  110.0364 132 25
  111.0398 35 7
  111.0471 121 23
  116.0525 188 36
  117.0292 25 5
  117.0356 166 31
  117.0581 27 5
  117.0648 29 5
  120.0443 35 7
  123.0454 595 113
  133.0508 96 18
  134.0607 720 136
  135.0468 262 50
  135.0692 53 10
  136.0552 38 7
  152.0716 22 4
//