MassBank Record: MSBNK-Washington_State_Univ-BML01802
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
//