ACCESSION: MSBNK-Keio_Univ-KO002106
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:40 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: N6-(1,2-Dicarboxyethyl)-AMP
CH$NAME: Adenylosuccinic acid
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 464
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0290000000-8e84bc7ec6914f71a462
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  73.200 94059.5 14
  74.900 34653.5 5
  88.400 24752.5 4
  97.200 292079.5 44
  121.200 49505.0 7
  135.900 757426.5 113
  137.800 44554.5 7
  138.000 14851.5 2
  146.800 79208.0 12
  148.000 19802.0 3
  149.100 34653.5 5
  162.000 727723.5 109
  188.300 163366.5 24
  192.600 554456.0 83
  206.100 678218.5 101
  216.400 59406.0 9
  219.300 24752.5 4
  225.400 54455.5 8
  234.200 886139.5 133
  252.400 6678224.5 999
  253.200 193069.5 29
  327.500 49505.0 7
  341.100 49505.0 7
  341.600 44554.5 7
  343.400 207921.0 31
//