| SpectraBase Spectrum ID |
z51tKxGGgN |
| Name |
AHexCer (O-18:3)17:1;2O/28:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1127.930349219 u |
| Formula |
C69H125NO10 |
| InChI |
InChI=1S/C69H125NO10/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-37-38-41-44-47-50-53-56-62(73)68(77)70-60(61(72)55-52-49-46-43-40-24-21-18-15-12-9-6-3)59-78-69-67(66(76)65(75)63(58-71)79-69)80-64(74)57-54-51-48-45-42-39-36-26-23-20-17-14-11-8-5-2/h8,11,14,17,20,23,25,27,52,55,60-63,65-67,69,71-73,75-76H,4-7,9-10,12-13,15-16,18-19,21-22,24,26,28-51,53-54,56-59H2,1-3H3,(H,70,77)/b11-8+,17-14+,23-20+,27-25+,55-52? |
| InChIKey |
MLJFELLHIWRGBC-WPSPLTLDNA-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 |
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC\C=C\C=C\C=C\CC)NC(=O)C(O)CCCCCCCCCCCCCCCC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
