| SpectraBase Spectrum ID |
8rzEcTB8VNr |
| Name |
AHexCer (O-16:3)16:1;2O/30:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1113.914699155 u |
| Formula |
C68H123NO10 |
| InChI |
InChI=1S/C68H123NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-43-46-49-52-55-61(72)67(76)69-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)58-77-68-66(65(75)64(74)62(57-70)78-68)79-63(73)56-53-50-47-44-41-37-23-20-17-14-11-8-5-2/h8,11,14,17,20,23-25,51,54,59-62,64-66,68,70-72,74-75H,4-7,9-10,12-13,15-16,18-19,21-22,26-50,52-53,55-58H2,1-3H3,(H,69,76)/b11-8+,17-14+,23-20-,25-24+,54-51? |
| InChIKey |
XCACUBPKJOFXMI-BMBHPRHHNA-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 |
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCC\C=C/C=C/C=C/CC)NC(=O)C(O)CCCCCCCCCCCCCCCCCC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
