Spectrum EMBL-MCF_spec365637 for Adenosine triphosphate

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
506.99574657
5957
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
C10H16N5O13P3
506.995745462
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O

Mass Spectral Metadata

NameValue
Std_ADP_phos_mix_170117112458.mzML
49: Adenosine triphosphate
6.50398
spec365637
2512
30.0 eV
Luna Amino (150x 2 mm; 3uM)
HILIC_BA2
7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
30.0
Thermo Q-Exactive Plus
LC-ESI-QFT
MS2
Prasad Phapale
positive
1.947639725992981
0.6050683008477746
505.987946050934
1.0344338636871908 ppm
-5.234110660126134E-4 Da