| SpectraBase Spectrum ID |
3tCN8U6O5PN |
| Name |
FAHFA 22:5/18:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
612.511760666 u |
| Formula |
C40H68O4 |
| InChI |
InChI=1S/C40H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-29-33-37-40(43)44-38(34-30-26-23-10-8-6-4-2)35-31-27-25-28-32-36-39(41)42/h5,7,11-12,14-15,17-18,20-21,38H,3-4,6,8-10,13,16,19,22-37H2,1-2H3,(H,41,42)/b7-5-,12-11-,15-14-,18-17-,21-20- |
| InChIKey |
SUQHWTGMQSRDBK-TYBQXOFFNA-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(CCCCCCCC(O)=O)OC(=O)CCCCC\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 |
