| SpectraBase Spectrum ID |
5TaNhPBmTN0 |
| Name |
AHexCer (O-18:2)16:1;2O/17:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
957.726898382 u |
| Formula |
C57H99NO10 |
| InChI |
InChI=1S/C57H99NO10/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-52(62)68-55-54(64)53(63)51(46-59)67-57(55)66-47-48(49(60)43-40-37-34-31-28-21-18-15-12-9-6-3)58-56(65)50(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,22,24,26,29,40,43,48-51,53-55,57,59-61,63-64H,4-7,9-10,12-15,18,21,23,25,27-28,30-39,41-42,44-47H2,1-3H3,(H,58,65)/b11-8+,19-16+,20-17+,24-22+,29-26+,43-40? |
| InChIKey |
SWUBNRSWASPZPE-FOLSLTKFNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCC\C=C\C=C\CCCCC)NC(=O)C(O)CCCCC\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 |
