| SpectraBase Spectrum ID |
BR4sV99Tp28 |
| Name |
FAHFA 16:4/17:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
514.402210215 u |
| Formula |
C33H54O4 |
| InChI |
InChI=1S/C33H54O4/c1-3-5-7-9-11-12-13-14-15-16-18-20-26-30-33(36)37-31(27-23-19-17-10-8-6-4-2)28-24-21-22-25-29-32(34)35/h5,7,11-12,14-15,18,20,23,27,31H,3-4,6,8-10,13,16-17,19,21-22,24-26,28-30H2,1-2H3,(H,34,35)/b7-5-,12-11-,15-14-,20-18-,27-23- |
| InChIKey |
LIYLXRDKQXJIKK-HVXUMSJFNA-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 |
CCCCCCC\C=C/C(CCCCCCC(O)=O)OC(=O)CC\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 |
