ACCESSION: MSBNK-Keio_Univ-KO008839
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-IT; MS2; m/z: 464; [M+H]+
DATE: 2011.05.10 (Created 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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 464
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0190000000-4db35b93ee46253bf027
PK$ANNOTATION: m/z struct. num formula mass
  136.1 1 1 C5H6N5 136.06232
  192.0 1 1 C7H6N5O2 192.05215
  234.1 0 1 C9H8N5O3 234.06271
  252.1 1 1 C9H10N5O4 252.07328
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  133.0 16.33 1
  135.1 3480.38 9
  136.1 10906.83 27
  146.2 43.53 1
  148.1 3256.23 8
  155.0 166.57 1
  160.0 819.35 2
  161.0 48.17 1
  162.1 32935.00 81
  164.0 259.74 1
  172.8 144.10 1
  174.1 80.67 1
  188.0 5501.76 13
  192.0 12345.10 30
  206.0 10269.34 25
  206.7 73.76 1
  216.0 1494.52 4
  234.1 15939.61 39
  239.1 86.11 1
  251.4 347.36 1
  252.1 408662.01 999
  252.8 503.50 1
  321.2 47.70 1
  337.7 52.14 1
  349.0 47.98 1
  366.1 476.18 1
  381.0 145.49 1
  446.0 106.79 1
  463.1 620.93 2
  463.8 5037.44 12
  466.7 22.31 1
  467.4 42.76 1
  474.9 21.81 1
//