| SpectraBase Spectrum ID |
KPtPG9FDRe4 |
| Name |
FAHFA 21:1/24:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
688.636961181 u |
| Formula |
C45H84O4 |
| InChI |
InChI=1S/C45H84O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-34-38-42-45(48)49-43(40-36-32-30-33-37-41-44(46)47)39-35-31-28-26-24-22-16-14-12-10-8-6-4-2/h18-19,26,28,43H,3-17,20-25,27,29-42H2,1-2H3,(H,46,47)/b19-18-,28-26- |
| InChIKey |
UCSFPMPQJRFALK-KEOMWJSBNA-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 |
CCCCCCCCCC\C=C/CCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
