| SpectraBase Spectrum ID |
GmfdTFHEoq0 |
| Name |
ST 24:1;O3;T/22:2 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
801.594110565 u |
| Formula |
C48H83NO6S |
| InChI |
InChI=1S/C48H83NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-46(51)55-40-31-33-47(3)39(37-40)26-27-41-43-29-28-42(48(43,4)34-32-44(41)47)38(2)25-30-45(50)49-35-36-56(52,53)54/h9-10,12-13,38-44H,5-8,11,14-37H2,1-4H3,(H,49,50)(H,52,53,54)/b10-9-,13-12- |
| InChIKey |
KPNWPVMDOOJLRR-UTJQPWESNA-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 |
CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(O)(=O)=O)C4(C)CCC23)C1 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
