ACCESSION: MSBNK-Keio_Univ-KO000070
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:40 V; [M-2H]--
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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 230.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]--

PK$SPLASH: splash10-0059-9600000000-da7d432450879199d87a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.000 34653.5 2
  58.900 89109.0 6
  70.800 549505.5 37
  73.200 113861.5 8
  74.800 173267.5 12
  78.900 14975262.5 999
  85.300 64356.5 4
  92.000 316832.0 21
  97.100 623763.0 42
  99.100 34653.5 2
  107.100 950496.0 63
  115.000 163366.5 11
  116.000 14851.5 1
  117.200 24752.5 2
  119.200 346535.0 23
  131.900 29703.0 2
  133.000 628713.5 42
  134.200 8480206.5 566
  135.400 247525.0 17
  139.100 24752.5 2
  146.400 118812.0 8
  147.100 69307.0 5
  148.100 44554.5 3
  159.900 69307.0 5
  160.200 59406.0 4
  162.200 594060.0 40
  163.100 29703.0 2
//