Spectrum CCMSLIB00000078677 for 16:0 PE (1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine)

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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
923-61-6
C37H74NO8P
691.515204958
O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC
InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1
SLKDGVPOSSLUAI-PGUFJCEWSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Ion Trap
691.515
0
f.jkharbush/GNPS_JenanKharbush/16.0_Phosphoethanolamine_neg.mzXML;
MS2
GNPS-LIBRARY
Jenan Kharbush, Aluwihare, l2sanchez
negative
0.9394275134168911
0.17233918296840875
690.51
[M-H]-
2.9992932760009308 ppm
0.0020710420000114027 Da