Spectrum FiehnHILIC001047 for Adenosine-3-monophosphate

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
LNQVTSROQXJCDD-KQYNXXCUSA-N
C10H14N5O7P
347.063084418
O=P(O)(O)OC1C(O)C(OC1CO)N2C=NC=3C(=NC=NC32)N
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Mass Spectral Metadata

NameValue
M + 0
1563
negative
HCD (NCE 20-30-40%)
8.889833
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.4216646027012774
0.5249771965536836
346.0561
[M-H]-
0.8425859275084765 ppm
2.915819999884661E-4 Da