| SpectraBase Spectrum ID |
3VYRNAsJoy1 |
| Name |
AHexCer (O-16:3)16:1;2O/18:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
947.742548446 u |
| Formula |
C56H101NO10 |
| InChI |
InChI=1S/C56H101NO10/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-49(60)55(64)57-47(48(59)42-39-36-33-30-27-21-18-15-12-9-6-3)46-65-56-54(53(63)52(62)50(45-58)66-56)67-51(61)44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h8,11,14,17,20,23,39,42,47-50,52-54,56,58-60,62-63H,4-7,9-10,12-13,15-16,18-19,21-22,24-38,40-41,43-46H2,1-3H3,(H,57,64)/b11-8+,17-14+,23-20-,42-39? |
| InChIKey |
XFBNSDVVOBHXQX-VXVQUQHMNA-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 |
CCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCC\C=C/C=C/C=C/CC)C(O)C=CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
