ACCESSION: MSBNK-Washington_State_Univ-BML01802
RECORD_TITLE: 3,4-Dihydroxy-L-phenylalanine; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$FOCUSED_ION: BASE_PEAK 152
MS$FOCUSED_ION: PRECURSOR_M/Z 198.0761
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udr-0900000000-431d201400cf2fb08fad
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  105.0324 32 1
  106.0664 349 11
  107.0503 2528 81
  107.0797 92 3
  107.0999 35 1
  107.1172 25 1
  107.1446 20 1
  109.0302 172 5
  111.0451 1345 43
  111.0713 50 2
  116.0499 77 2
  117.0362 27 1
  119.0475 137 4
  123.0442 88 3
  125.0636 45 1
  125.0727 25 1
  134.06 545 17
  134.0724 21 1
  134.0897 23 1
  135.0449 10159 324
  135.067 67 2
  135.0798 347 11
  135.1221 41 1
  135.132 27 1
  135.1524 103 3
  135.1854 31 1
  135.2098 37 1
  135.2407 38 1
  135.2702 47 1
  135.3975 26 1
  135.456 26 1
  135.9019 22 1
  136.0472 50 2
  137.0592 347 11
  139.0397 13790 439
  139.0744 360 11
  139.0928 117 4
  139.1215 42 1
  139.1486 195 6
  139.1901 35 1
  139.2202 42 1
  139.2439 63 2
  139.2645 22 1
  139.37 31 1
  139.4347 23 1
  139.4561 22 1
  139.5978 26 1
  139.6623 21 1
  139.6879 22 1
  139.7863 23 1
  139.8048 22 1
  140.046 26 1
  140.1596 37 1
  151.0621 29 1
  152.0713 31367 999
  152.1072 811 26
  152.1274 382 12
  152.1547 253 8
  152.1853 530 17
  152.2346 96 3
  152.2904 87 3
  152.3268 51 2
  152.3451 45 1
  152.4117 59 2
  152.4368 37 1
  152.4524 59 2
  152.48 35 1
  152.494 28 1
  152.5328 60 2
  152.5717 33 1
  152.6034 53 2
  152.6574 60 2
  152.694 45 1
  152.7516 27 1
  152.8121 43 1
  152.8317 41 1
  152.8548 29 1
  152.8864 25 1
  152.9285 20 1
  153.0293 43 1
  153.056 62 2
  153.0675 67 2
  153.1298 25 1
  153.1434 24 1
  153.2168 21 1
  153.3423 26 1
  162.0632 49 2
  163.0395 3052 97
  163.0654 43 1
  163.0785 76 2
  163.0995 64 2
  163.1591 30 1
  181.05 6863 219
  181.0861 173 6
  181.1195 44 1
  181.1421 42 1
  181.1735 59 2
  181.3095 33 1
  181.3885 21 1
  181.4179 27 1
  181.4515 31 1
  181.6419 22 1
  181.7001 22 1
  181.9204 24 1
  182.2312 20 1
  198.0764 1266 40
//