ACCESSION: MSBNK-NAIST-KNA00736
RECORD_TITLE: L-Asparagine; 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$NAME: L-Asparagine
CH$NAME: 2-Aminosuccinamic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H8N2O3
CH$EXACT_MASS: 132.05349
CH$SMILES: NC(=O)C[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS
70-47-3
CH$LINK: CHEBI
17196
CH$LINK: KEGG
C00152
CH$LINK: KNAPSACK
C00001341
CH$LINK: NIKKAJI
J9.178B
CH$LINK: PUBCHEM 3452
CH$LINK: INCHIKEY
DCXYFEDJOCDNAF-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID10883220
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.594280 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 131.046051
PK$SPLASH: splash10-01q9-0942200000-81b4cffdd320ac5c1eb5
PK$NUM_PEAK: 493
PK$PEAK: m/z int. rel.int.
100.132409 720.963867 1
101.648716 714.997070 1
102.005724 681.265137 1
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112.282828 802.249756 1
112.983606 1168.975342 2
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112.987463 1104.029053 2
113.028317 1031.497070 2
113.031950 1185.700684 2
113.032631 1107.568481 2
113.033539 2661.277832 4
113.035582 108729.203125 169
113.037399 4361.129883 7
113.039442 1157.677246 2
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113.955496 835.563843 1
114.013895 828.161621 1
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114.016655 813.095337 1
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114.019645 118786.453125 185
114.021485 4715.939941 7
114.022405 975.446167 2
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114.038739 2493.508545 4
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131.045996 642326.250000 999
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//
