| SpectraBase Spectrum ID |
BIabWthkz6p |
| Name |
PEtOH 18:0_16:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
698.488656236 u |
| Formula |
C39H71O8P |
| InChI |
InChI=1S/C39H71O8P/c1-4-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-38(40)44-35-37(36-46-48(42,43)45-6-3)47-39(41)34-32-30-28-26-24-21-18-16-14-12-10-8-5-2/h8,10,14,16,21,24,37H,4-7,9,11-13,15,17-20,22-23,25-36H2,1-3H3,(H,42,43)/b10-8-,16-14-,24-21- |
| InChIKey |
UAPKYDWDMNHCHX-PROHSBAGNA-N |
| Ion Polarity |
N |
| 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-H]- |
| SMILES |
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCC\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 |
