| SpectraBase Spectrum ID |
8de27T7ukjd |
| Name |
FAHFA 21:2/16:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
572.480460537 u |
| Formula |
C37H64O4 |
| InChI |
InChI=1S/C37H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-30-34-37(40)41-35(31-27-23-10-8-6-4-2)32-28-25-26-29-33-36(38)39/h8,10,12-13,15-16,27,31,35H,3-7,9,11,14,17-26,28-30,32-34H2,1-2H3,(H,38,39)/b10-8-,13-12-,16-15-,31-27- |
| InChIKey |
BNKHVVFIDYDSOS-CEJFQTTMNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(CCCCCCC(O)=O)\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
