| SpectraBase Spectrum ID |
9aA7MB9lTe8 |
| Name |
HexCer 16:3;2O/20:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
717.517968242 u |
| Formula |
C42H71NO8 |
| InChI |
InChI=1S/C42H71NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,21,23,29,31,35-37,39-42,44-45,47-49H,3-4,6,9,12,14-15,18-20,22,24-28,30,32-34H2,1-2H3,(H,43,46)/b7-5-,10-8+,13-11-,17-16-,23-21+,31-29+ |
| InChIKey |
FWGDPTAZTYMWNV-DTQKOGIQNA-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+CH3COO]- |
| SMILES |
CCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
