| SpectraBase Spectrum ID |
Broo35MkfiS |
| Name |
ST 24:1;O4;T/21:2 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
803.573375119 u |
| Formula |
C47H81NO7S |
| InChI |
InChI=1S/C47H81NO7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-45(51)55-38-30-31-46(3)37(34-38)25-26-39-41-28-27-40(47(41,4)43(49)35-42(39)46)36(2)24-29-44(50)48-32-33-56(52,53)54/h10-11,13-14,36-43,49H,5-9,12,15-35H2,1-4H3,(H,48,50)(H,52,53,54)/b11-10-,14-13- |
| InChIKey |
GHSTXIHBNRCHQY-XVTLYKPTNA-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\C=C/CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(O)(=O)=O)C4(C)C(O)CC23)C1 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
