| SpectraBase Spectrum ID |
GA3cO6uNjPZ |
| Name |
ST 24:1;O4;T/16:2 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
733.495124797 u |
| Formula |
C42H71NO7S |
| InChI |
InChI=1S/C42H71NO7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-40(46)50-33-25-26-41(3)32(29-33)20-21-34-36-23-22-35(42(36,4)38(44)30-37(34)41)31(2)19-24-39(45)43-27-28-51(47,48)49/h7-8,10-11,31-38,44H,5-6,9,12-30H2,1-4H3,(H,43,45)(H,47,48,49)/b8-7-,11-10- |
| InChIKey |
DMUOKPVNNDMJAE-NQLNTKRDNA-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 |
CCC\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 |
