Spectrum EMBL-MCF_spec10623 for INOSINE 5-PHOSPHATE

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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
348.04710038
8582
InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
GRSZFWQUAKGDAV-KQYNXXCUSA-N
C10H13N4O8P
348.04710000600005
O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O

Mass Spectral Metadata

NameValue
IROA_PLATE__ce_neg_1_A.mzML
234: INOSINE 5'-PHOSPHATE
10.72829
spec10623
4565
35.0 eV
Luna Amino (150x 2 mm; 3uM)
HILIC_BA2
7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
35.0
Thermo Q-Exactive Plus
LC-ESI-QFT
MS2
Prasad Phapale
negative
1.5635413906434994
0.4857414438183616
347.03967450754
0.4307820432563951 ppm
-1.4949846007539236E-4 Da