| SpectraBase Spectrum ID |
HN8Je0WCUW1 |
| Name |
ST 24:1;O4;T/19:2 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
775.542074990 u |
| Formula |
C45H77NO7S |
| InChI |
InChI=1S/C45H77NO7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-43(49)53-36-28-29-44(3)35(32-36)23-24-37-39-26-25-38(45(39,4)41(47)33-40(37)44)34(2)22-27-42(48)46-30-31-54(50,51)52/h10-11,13-14,34-41,47H,5-9,12,15-33H2,1-4H3,(H,46,48)(H,50,51,52)/b11-10-,14-13- |
| InChIKey |
KPLFDCPEONEJTR-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/CCCCCCCC(=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 |
