| SpectraBase Spectrum ID |
3vrP973e8SD |
| Name |
FAHFA 22:4/20:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
Fatty acid ester of hydroxyl fatty acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
640.543060794 u |
| Formula |
C42H72O4 |
| InChI |
InChI=1S/C42H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-31-35-39-42(45)46-40(36-32-28-24-12-10-8-6-4-2)37-33-29-26-27-30-34-38-41(43)44/h5,7,11,13,15-16,18-19,32,36,40H,3-4,6,8-10,12,14,17,20-31,33-35,37-39H2,1-2H3,(H,43,44)/b7-5-,13-11-,16-15-,19-18-,36-32- |
| InChIKey |
OLVUKGUCZYDEMK-IGUNGHPYNA-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 |
CCCCCCCC\C=C/C(CCCCCCCCC(O)=O)OC(=O)CCCCCCCC\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 |
