ACCESSION: MSBNK-NAIST-KNA00760
RECORD_TITLE: L-(-)-Phenylalanine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] L-Phenylalanine (exact mass = 165.07898) and NADP+ (exact mass = 743.07545) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.
CH$NAME: L-Phenylalanine
CH$NAME: (S)-alpha-Amino-beta-phenylpropionic acid
CH$NAME: L-(-)-Phenylalanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H11NO2
CH$EXACT_MASS: 165.07898
CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
CH$LINK: CAS
63-91-2
CH$LINK: CHEBI
17295
CH$LINK: KEGG
C00079
CH$LINK: KNAPSACK
C00001386
CH$LINK: NIKKAJI
J9.175H
CH$LINK: PUBCHEM
CID:6140
CH$LINK: INCHIKEY
COLNVLDHVKWLRT-QMMMGPOBSA-N
CH$LINK: COMPTOX
DTXSID4040763
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.719385 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 742.066711
PK$SPLASH: splash10-0ir3-0988735721-51af246c5e307624d6a4
PK$NUM_PEAK: 594
PK$PEAK: m/z int. rel.int.
101.098556 868.342773 5
103.920296 2282.510010 13
104.712785 930.420166 5
105.225013 770.419312 4
105.703631 746.876099 4
107.097652 796.829956 5
110.619018 741.532349 4
112.981564 1865.441650 11
112.983606 2393.753174 14
112.985421 86762.148438 494
112.987690 2308.924805 13
112.989278 1146.144653 7
113.293727 774.401733 4
113.988828 1034.178833 6
114.223488 824.871094 5
114.951622 6472.899902 37
116.050569 1349.918579 8
119.282271 795.658936 5
119.511749 760.561890 4
121.946133 847.277954 5
122.588017 791.244751 5
123.599969 818.763794 5
124.312825 694.161987 4
125.969517 860.033447 5
127.262613 911.784058 5
128.021664 900.874878 5
128.549558 786.777954 4
130.413143 955.680664 5
131.563925 749.620483 4
133.510006 1125.255127 6
134.046731 6338.455566 36
136.872061 706.984497 4
137.756700 650.345581 4
137.757616 675.602295 4
138.979953 1050.951660 6
139.006887 1967.199951 11
142.946173 5129.927246 29
143.034687 3060.002930 17
146.965735 4869.164551 28
146.967418 890.501465 5
147.044870 13774.162109 78
148.047813 1062.883057 6
149.427566 811.588623 5
152.977899 859.990479 5
153.003283 861.336548 5
154.973328 2223.731689 13
155.034581 1160.786255 7
158.924781 3311.312744 19
160.841743 8512.072266 48
162.055610 895.510376 5
162.786143 872.909790 5
162.838737 8452.265625 48
164.061428 754.666626 4
164.064604 2946.564453 17
164.068178 4728.445801 27
164.071354 169486.609375 965
164.074133 3482.093018 20
164.074928 3540.139160 20
164.077707 2508.379883 14
164.835565 2727.344727 16
164.927965 856.119019 5
165.071319 881.302002 5
165.074524 12772.271484 73
166.618355 720.546265 4
166.933713 1339.373413 8
167.042974 881.008423 5
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170.943754 1543.336548 9
172.940642 1067.109253 6
174.150058 957.739380 5
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262.053489 2545.947021 14
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273.007217 936.754028 5
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276.084008 1727.153809 10
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278.060207 5255.410645 30
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280.039991 7033.444824 40
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283.999311 1097.042603 6
287.075850 1394.893188 8
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288.020107 1111.936401 6
288.516667 765.539917 4
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353.092984 1142.759277 7
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383.069100 16678.492188 95
384.076801 22265.888672 127
385.068496 1004.772095 6
385.079917 5176.340820 29
387.064883 884.486816 5
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//
