MassBank Record: MSBNK-Keio_Univ-KO002107
ACCESSION: MSBNK-Keio_Univ-KO002107
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 464
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ikl-1940000000-d1f576d2848684937eb3
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
72.700 193069.5 129
80.600 24752.5 17
97.300 316832.0 212
98.800 39604.0 26
136.000 1004951.5 672
148.400 79208.0 53
162.300 1495051.0 999
163.900 34653.5 23
188.200 336634.0 225
192.300 915842.5 612
194.600 14851.5 10
206.200 376238.0 251
209.300 24752.5 17
234.300 371287.5 248
252.500 1039605.0 695
325.600 14851.5 10
//