| SpectraBase Spectrum ID |
HIFXgfiBChG |
| Name |
AHexCer (O-16:3)18:1;2O/20:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
997.758198511 u |
| Formula |
C60H103NO10 |
| InChI |
InChI=1S/C60H103NO10/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-47-53(64)59(68)61-51(52(63)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2)50-69-60-58(57(67)56(66)54(49-62)70-60)71-55(65)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3/h9,12,15-16,18-19,21,24-26,30,32,43,46,51-54,56-58,60,62-64,66-67H,4-8,10-11,13-14,17,20,22-23,27-29,31,33-42,44-45,47-50H2,1-3H3,(H,61,68)/b12-9+,18-15+,19-16-,24-21-,26-25-,32-30-,46-43? |
| InChIKey |
UZYIKPCIVLJYTK-QJHRHYFCNA-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+HCOO]- |
| 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)CCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
