SpectraBase Compound ID | 5a0x3i4CZb3 |
---|---|
InChI | InChI=1S/C18H32O4/c1-3-4-5-6-7-10-13-17(22-16(2)19)14-11-8-9-12-15-18(20)21/h10,13,17H,3-9,11-12,14-15H2,1-2H3,(H,20,21)/b13-10- |
InChIKey | PPUWZDFULAPAKC-RAXLEYEMNA-N |
Mol Weight | 312.4 g/mol |
Molecular Formula | C18H32O4 |
Exact Mass | 312.23006 g/mol |
SpectraBase Spectrum ID | 5jIsy60jYpm |
---|---|
Name | FAHFA 2:0/16:1 |
Classification | Fatty acyls [FA] |
Comments | Fatty acid ester of hydroxyl fatty acid |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 312.230059506 u |
Formula | C18H32O4 |
InChI | InChI=1S/C18H32O4/c1-3-4-5-6-7-10-13-17(22-16(2)19)14-11-8-9-12-15-18(20)21/h10,13,17H,3-9,11-12,14-15H2,1-2H3,(H,20,21)/b13-10- |
InChIKey | PPUWZDFULAPAKC-RAXLEYEMNA-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(CCCCCCC(O)=O)OC(C)=O |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |