MassBank Record: MSBNK-Washington_State_Univ-BML01832
ACCESSION: MSBNK-Washington_State_Univ-BML01832
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 0.053
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 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$CHROMATOGRAPHY: RETENTION_TIME 0.388
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 196
MS$FOCUSED_ION: PRECURSOR_M/Z 196.0615
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000b-0900000000-0805d147ed6a4a5615f5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
101.7069 24 9
107.052 76 28
108.0464 30 11
109.0296 452 166
121.0236 23 8
122.0371 382 141
123.0468 54 20
134.0602 149 55
134.067 57 21
135.0442 1973 726
135.0751 83 31
135.0958 45 17
152.0717 635 234
160.8416 195 72
179.0341 1299 478
179.0737 62 23
179.1006 24 9
189.6483 23 8
195.0467 27 10
195.8084 355 131
195.8395 22 8
196.0237 20 7
196.061 2715 999
//