| SpectraBase Spectrum ID |
8dDmq63e3gl |
| Name |
PEtOH 13:1_16:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
626.394755850 u |
| Formula |
C34H59O8P |
| InChI |
InChI=1S/C34H59O8P/c1-4-7-9-11-13-15-17-18-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)40-6-3)30-39-33(35)28-26-24-22-20-16-14-12-10-8-5-2/h7,9-10,12-13,15,18-19,32H,4-6,8,11,14,16-17,20-31H2,1-3H3,(H,37,38)/b9-7-,12-10-,15-13-,19-18- |
| InChIKey |
RXJYZZDVQNEUOV-JTGVTNMANA-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 |
CCC\C=C/CCCCCCCC(=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 |
