| SpectraBase Spectrum ID |
DHwADRU8Az1 |
| Name |
FAHFA 16:4/13:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
458.339609957 u |
| Formula |
C29H46O4 |
| InChI |
InChI=1S/C29H46O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-29(32)33-27(23-19-6-4-2)24-20-17-18-21-25-28(30)31/h5,7,9-10,12-13,15-16,19,23,27H,3-4,6,8,11,14,17-18,20-22,24-26H2,1-2H3,(H,30,31)/b7-5-,10-9-,13-12-,16-15-,23-19- |
| InChIKey |
GYZBDZFJSXVUBG-JDWHMZLXNA-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(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 |
