| SpectraBase Spectrum ID |
H1jkMDILezw |
| Name |
FAHFA 13:0/22:5 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
542.433510344 u |
| Formula |
C35H58O4 |
| InChI |
InChI=1S/C35H58O4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-29-33(30-27-28-31-34(36)37)39-35(38)32-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,25,29,33H,3-4,6,8-10,12,14-15,18,20,22-24,26-28,30-32H2,1-2H3,(H,36,37)/b7-5-,13-11-,17-16-,21-19-,29-25- |
| InChIKey |
VTPDPJYIRIHQRZ-VZXNMFCGNA-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 |
CCCCCCCCCCCCC(=O)OC(CCCCC(O)=O)\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 |
