| SpectraBase Spectrum ID |
Jzv62wX1f2F |
| Name |
AHexCer (O-18:3)18:1;2O/17:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
983.742548446 u |
| Formula |
C59H101NO10 |
| InChI |
InChI=1S/C59H101NO10/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-54(64)70-57-56(66)55(65)53(48-61)69-59(57)68-49-50(51(62)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)60-58(67)52(63)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h7,9-10,12-13,16,18-19,21-22,28,31,42,45,50-53,55-57,59,61-63,65-66H,4-6,8,11,14-15,17,20,23-27,29-30,32-41,43-44,46-49H2,1-3H3,(H,60,67)/b10-7+,12-9+,16-13+,21-18+,22-19+,31-28+,45-42? |
| InChIKey |
BQKMDZXLQWCSOS-UPSMQMHXNA-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 |
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC\C=C\C=C\C=C\CC)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 |
