| SpectraBase Spectrum ID |
s2XL7y1J3r |
| Name |
AHexCer (O-16:3)18:1;2O/18:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
969.726898382 u |
| Formula |
C58H99NO10 |
| InChI |
InChI=1S/C58H99NO10/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-51(62)57(66)59-49(50(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-67-58-56(55(65)54(64)52(47-60)68-58)69-53(63)46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7,9-10,12-13,15-16,18-19,21-22,24,41,44,49-52,54-56,58,60-62,64-65H,4-6,8,11,14,17,20,23,25-40,42-43,45-48H2,1-3H3,(H,59,66)/b10-7+,12-9+,16-13+,18-15+,22-19+,24-21-,44-41? |
| InChIKey |
WCCIVUUAJXMVCZ-UPBJLCRKNA-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)CCCCCCC\C=C/C=C/C=C/CC)NC(=O)C(O)CCCCCCCC\C=C\C=C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
