| SpectraBase Spectrum ID |
JhkNkz8PCaN |
| Name |
FAHFA 20:5/16:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
552.417860279 u |
| Formula |
C36H56O4 |
| InChI |
InChI=1S/C36H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-29-33-36(39)40-34(30-26-22-10-8-6-4-2)31-27-24-25-28-32-35(37)38/h5,7-8,10-12,14-15,17-18,20-21,26,30,34H,3-4,6,9,13,16,19,22-25,27-29,31-33H2,1-2H3,(H,37,38)/b7-5-,10-8-,12-11-,15-14-,18-17-,21-20-,30-26- |
| InChIKey |
ZVMBIWZATTXSPF-ITFYOTQENA-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 |
CCC\C=C/C\C=C/C(CCCCCCC(O)=O)OC(=O)CCC\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 |
