| SpectraBase Spectrum ID |
A7mdCqz11YH |
| Name |
PEtOH 13:0_19:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
672.473006172 u |
| Formula |
C37H69O8P |
| InChI |
InChI=1S/C37H69O8P/c1-4-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)43-6-3)33-42-36(38)31-29-27-25-23-16-14-12-10-8-5-2/h15,17,19-20,35H,4-14,16,18,21-34H2,1-3H3,(H,40,41)/b17-15-,20-19- |
| InChIKey |
YVMBMVCJOFRMKO-YVCOGYDTNA-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 |
CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
