| SpectraBase Spectrum ID |
2SjQURgRlA8 |
| Name |
ST 24:1;O4;T/25:0 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
863.667275506 u |
| Formula |
C51H93NO7S |
| InChI |
InChI=1S/C51H93NO7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-49(55)59-42-34-35-50(3)41(38-42)29-30-43-45-32-31-44(51(45,4)47(53)39-46(43)50)40(2)28-33-48(54)52-36-37-60(56,57)58/h40-47,53H,5-39H2,1-4H3,(H,52,54)(H,56,57,58) |
| InChIKey |
XKAJIFOKDFFXSI-UHFFFAOYNA-N |
| Ion Polarity |
P |
| 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+NH4]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCC(=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 |
