MassBank Record: MSBNK-Keio_Univ-KO000068
ACCESSION: MSBNK-Keio_Univ-KO000068
RECORD_TITLE: Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 230.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]--
PK$SPLASH: splash10-004i-9550000000-e31a634109a93503ef6e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
58.600 64356.5 4
71.100 633664.0 39
73.100 123762.5 8
75.300 39604.0 2
78.800 16079224.0 999
85.300 84158.5 5
97.300 1683170.0 105
99.000 113861.5 7
101.400 9901.0 1
115.300 3163369.5 197
116.000 19802.0 1
128.900 326733.0 20
133.800 3495053.0 217
140.800 49505.0 3
151.000 153465.5 10
162.000 351485.5 22
170.800 212871.5 13
171.500 89109.0 6
172.500 2450497.5 152
188.200 79208.0 5
193.000 64356.5 4
195.000 673268.0 42
197.000 24752.5 2
206.300 7722780.0 480
207.000 128713.0 8
208.700 524753.0 33
210.800 59406.0 4
230.600 376238.0 23
231.200 54455.5 3
231.900 188119.0 12
250.300 480198.5 30
266.000 1935645.5 120
346.100 331683.5 21
346.700 44554.5 3
357.900 69307.0 4
372.300 19802.0 1
382.500 707921.5 44
//
system version 2.2.8-SNAPSHOT