ACCESSION: MSBNK-Keio_Univ-KO000064
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$LINK: PUBCHEM SID:6543
CH$LINK: INCHIKEY OFBHPPMPBOJXRT-VWJPMABRSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 462
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01ot-7143900000-e73b0c364a41781e7287
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  79.000 133663.5 75
  96.900 1772279.0 999
  134.200 108911.0 61
  150.800 64356.5 36
  188.400 44554.5 25
  193.100 94059.5 53
  194.900 29703.0 17
  206.200 54455.5 31
  210.900 237624.0 134
  232.300 99010.0 56
  249.900 282178.5 159
  266.100 569307.5 321
  294.900 14851.5 8
  346.400 608911.5 343
  347.100 29703.0 17
  364.100 306931.0 173
  400.300 128713.0 73
  418.400 118812.0 67
  444.300 232673.5 131
  462.100 445545.0 251
  462.500 1396041.0 787
//