MassBank Record: MSBNK-Washington_State_Univ-BML01812
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
//