ACCESSION: MSBNK-NAIST-KNA00756
RECORD_TITLE: L-Aspartic acid; 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
CH$NAME: L-Aspartate
CH$NAME: L-Aspartic acid
CH$NAME: 2-Aminosuccinic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H7NO4
CH$EXACT_MASS: 133.03751
CH$SMILES: OC(=O)CC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS
56-84-8
CH$LINK: CHEBI
17053
CH$LINK: KEGG
C00049
CH$LINK: KNAPSACK
C00001342
CH$LINK: NIKKAJI
J9.169C
CH$LINK: PUBCHEM 3351
CH$LINK: INCHIKEY
CKLJMWTZIZZHCS-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID7022621
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 4.747328 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 132.029984
PK$SPLASH: splash10-001i-0921000000-ab58a19e686435ff3450
PK$NUM_PEAK: 444
PK$PEAK: m/z int. rel.int.
101.073402 894.189453 1
103.374450 879.538208 1
103.449551 717.700684 1
104.242884 818.951904 1
104.415223 759.440918 1
104.489242 692.761841 1
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105.727247 873.202759 1
106.300763 853.259644 1
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108.645556 783.943604 1
111.163952 792.058838 1
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112.819513 668.566040 1
112.937107 1297.023071 1
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112.985421 12410.028320 12
113.527614 716.093750 1
113.702188 799.020996 1
114.019645 1633.247803 2
114.233868 690.451172 1
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114.997041 1034.716431 1
115.003565 7584.443848 7
117.345984 710.451050 1
120.670385 806.515015 1
122.131053 1082.629395 1
122.857716 909.998901 1
123.620482 865.713623 1
123.951717 2238.984863 2
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125.311793 685.205078 1
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127.657913 946.388550 1
128.258718 720.833252 1
130.704006 767.132080 1
130.892797 799.387085 1
131.137590 856.921265 1
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132.003518 4355.697266 4
132.014120 1852.215332 2
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132.017272 945.811768 1
132.018419 2284.976807 2
132.019278 2391.734131 2
132.020711 2417.941162 2
132.021571 3139.308105 3
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132.025010 67696.984375 65
132.027590 40723.484375 39
132.029883 1047643.250000 999
132.032462 39449.597656 38
132.034756 12152.296875 12
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132.133127 913.820190 1
133.026632 1415.078857 1
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133.034748 965.074829 1
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//
