| SpectraBase Spectrum ID |
14JZbSQs9Id |
| Name |
PEtOH 19:1_18:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
734.488656236 u |
| Formula |
C42H71O8P |
| InChI |
InChI=1S/C42H71O8P/c1-4-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-41(43)47-38-40(39-49-51(45,46)48-6-3)50-42(44)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-5-2/h8,10,14,16,20-23,27,29,33,35,40H,4-7,9,11-13,15,17-19,24-26,28,30-32,34,36-39H2,1-3H3,(H,45,46)/b10-8-,16-14-,22-20-,23-21-,29-27-,35-33- |
| InChIKey |
HEUMLBRKWOSKRD-YBDFOEKKNA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+NH4]+ |
| SMILES |
CCCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
