| SpectraBase Spectrum ID |
HJDym9DcVB1 |
| Name |
SHexCer 19:3;2O/16:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
801.469697892 u |
| Formula |
C41H71NO12S |
| InChI |
InChI=1S/C41H71NO12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-34(44)33(32-52-41-38(47)39(54-55(49,50)51)37(46)36(31-43)53-41)42-40(48)35(45)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13,15,19-22,26-29,33-39,41,43-47H,3-12,14,16-18,23-25,30-32H2,1-2H3,(H,42,48)(H,49,50,51)/b15-13+,21-20+,22-19-,28-26-,29-27+ |
| InChIKey |
PKMDXVPYJJJODY-RVIZDXSDNA-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+H]+ |
| SMILES |
CCCCCCCC\C=C/C\C=C/CC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
