| SpectraBase Spectrum ID |
BHyiiHG9Ff4 |
| Name |
ST 24:1;O3;T/15:1 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
705.500210178 u |
| Formula |
C41H71NO6S |
| InChI |
InChI=1S/C41H71NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-39(44)48-33-24-26-40(3)32(30-33)19-20-34-36-22-21-35(41(36,4)27-25-37(34)40)31(2)18-23-38(43)42-28-29-49(45,46)47/h9-10,31-37H,5-8,11-30H2,1-4H3,(H,42,43)(H,45,46,47)/b10-9- |
| InChIKey |
KOPQACMLBITVTL-KTKRTIGZNA-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/CCCCCCCC(=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 |
