| SpectraBase Spectrum ID |
3pjxW6D44YM |
| Name |
FAHFA 6:0/22:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
448.355260022 u |
| Formula |
C28H48O4 |
| InChI |
InChI=1S/C28H48O4/c1-3-5-7-8-9-10-11-12-13-15-19-22-26(32-28(31)25-18-6-4-2)23-20-16-14-17-21-24-27(29)30/h9-10,12-13,19,22,26H,3-8,11,14-18,20-21,23-25H2,1-2H3,(H,29,30)/b10-9-,13-12-,22-19- |
| InChIKey |
PCJDWQNOAJKXNF-QIUGCWEONA-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 |
CCCCC\C=C/C\C=C/C\C=C/C(CCCCCCCC(O)=O)OC(=O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
