MassBank Record: KO008840

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Adenylosuccinic acid; LC-ESI-IT; MS3; m/z: 464/252; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: KO008840
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-IT; MS3; m/z: 464/252; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A037
COMMENT: [MS2] KO008839

CH$NAME: Adenylosuccinate CH$NAME: Adenylosuccinic acid CH$NAME: N6-(1,2-Dicarboxyethyl)-AMP CH$COMPOUND_CLASS: N/A CH$FORMULA: C14H18N5O11P CH$EXACT_MASS: 463.07404 CH$SMILES: OC(=O)CC(C(O)=O)Nc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(COP(O)(O)=O)1 CH$IUPAC: InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 CH$LINK: CAS 19046-78-7 CH$LINK: CHEBI 15919 CH$LINK: KEGG C03794 CH$LINK: NIKKAJI J37.503I CH$LINK: PUBCHEM 6543 CH$LINK: INCHIKEY OFBHPPMPBOJXRT-VWJPMABRSA-N
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS3 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65/0.85
MS$FOCUSED_ION: PRECURSOR_M/Z 464/252 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-06s9-0960000000-d6c45a1d78b1ee709a2f PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 94.1 7.12 1 99.1 29.41 2 109.1 2.65 1 110.9 11.12 1 117.0 56.41 4 119.0 67.94 5 120.1 4.82 1 121.0 33.41 2 135.1 59.47 4 136.1 13594.15 950 137.0 96.12 7 148.1 190.06 13 155.0 29.77 2 160.0 22.00 2 162.1 13262.60 926 162.7 3.00 1 164.0 24.94 2 173.9 12.18 1 180.1 25.29 2 187.1 4.88 1 188.0 1698.79 119 190.1 14.77 1 192.0 5280.72 369 205.3 57.00 4 206.0 9709.34 678 207.0 15.53 1 208.0 27.59 2 213.9 4.88 1 216.1 394.00 28 234.0 14300.97 999 234.8 21.12 1 235.4 3.41 1 251.9 26.88 2 260.1 1.88 1 363.9 11.82 1 388.9 29.30 2 391.2 2.35 1 394.2 3.35 1 403.0 3.53 1 492.6 3.00 1 //