| SpectraBase Spectrum ID |
2uD9yMK7Qlb |
| Name |
ST 24:1;O3;T/19:2 |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
759.547160371 u |
| Formula |
C45H77NO6S |
| InChI |
InChI=1S/C45H77NO6S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-43(48)52-37-28-30-44(3)36(34-37)23-24-38-40-26-25-39(45(40,4)31-29-41(38)44)35(2)22-27-42(47)46-32-33-53(49,50)51/h10-11,13-14,35-41H,5-9,12,15-34H2,1-4H3,(H,46,47)(H,49,50,51)/b11-10-,14-13- |
| InChIKey |
QYGKSUZTAHZUMW-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)CCC23)C1 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
