ACCESSION: MSBNK-Washington_State_Univ-BML01812
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 0.052

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 0.385
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$SPLASH: splash10-052r-0900000000-9177ea4b8f53bd44dc93
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  106.0664 1777 152
  106.0904 41 4
  106.0975 30 3
  107.0504 11673 999
  107.0754 209 18
  107.0826 111 9
  107.0935 88 8
  107.1041 44 4
  107.1185 61 5
  107.1251 25 2
  107.1462 153 13
  107.1923 23 2
  107.2411 24 2
  107.2772 38 3
  107.346 25 2
  107.3796 27 2
  107.5242 29 2
  109.0289 807 69
  109.0618 30 3
  109.0698 32 3
  109.0762 26 2
  111.0457 3747 321
  111.0789 110 9
  111.0929 36 3
  111.1421 46 4
  116.051 183 16
  117.0344 312 27
  117.0687 21 2
  119.0514 204 17
  123.0455 296 25
  124.0727 23 2
  125.0586 109 9
  134.0607 2268 194
  134.0998 50 4
  134.1158 29 2
  134.1694 24 2
  135.045 8797 753
  135.0782 338 29
  135.098 77 7
  135.1132 37 3
  135.1213 68 6
  135.1522 112 10
  135.1803 27 2
  135.2333 23 2
  135.2769 24 2
  135.38 20 2
  135.4126 31 3
  135.6873 27 2
  135.7823 22 2
  137.0279 28 2
  137.0582 54 5
  139.0401 5001 428
  139.0718 207 18
  139.1488 57 5
  145.0287 25 2
  152.0711 6852 586
  152.106 130 11
  152.1869 72 6
  152.2748 27 2
  152.3013 21 2
  152.3779 26 2
  152.5281 22 2
  152.7511 22 2
  153.0559 38 3
  163.0389 486 42
  163.0822 21 2
  163.6145 20 2
  181.0518 102 9
//