Spectrum EMBL-MCF_spec324033 for Ceramide (d18:1/16:0)

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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
537.512106639973
YDNKGFDKKRUKPY-TURZORIXSA-N
C34H67NO3
537.512095004
O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1

Mass Spectral Metadata

NameValue
Lipid_157_158_pos.mzML
157: C16 Ceramide
13.977578
spec324033
7740
20.0 eV
Kinetex C18 (100x 2.1mm; 2.6uM)
LIP_AI
10mM Ammonium formate+0.1 % formic acid in Isopropanol:ACN (90:10)(A), 10mM Ammonium formate+0.1 % formic acid in Water:ACN (60:40) (B)
20.0
Thermo Q-Exactive Plus
LC-ESI-QFT
MS2
Prasad Phapale
positive
0.4314163200703453
0.18736172720955807
576.476364725733
232.49917337161244 ppm
-0.1340302782670051 Da