| SpectraBase Spectrum ID |
Hh8JHPT9QFU |
| Name |
AHexCer (O-30:0)17:1;2O/20:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1186.008599541 u |
| Formula |
C73H135NO10 |
| InChI |
InChI=1S/C73H135NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-68(78)84-71-70(80)69(79)67(62-75)83-73(71)82-63-64(65(76)59-56-53-50-47-44-24-21-18-15-12-9-6-3)74-72(81)66(77)60-57-54-51-48-45-42-40-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,42,45,56,59,64-67,69-71,73,75-77,79-80H,4-16,18-19,21-25,27,29-41,43-44,46-55,57-58,60-63H2,1-3H3,(H,74,81)/b20-17-,28-26-,45-42-,59-56? |
| InChIKey |
BQCGVTIQBCPGRD-AAPPIVEXNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)OC1OCC(NC(=O)C(O)CCCCC\C=C/C\C=C/C\C=C/CCCCC)C(O)C=CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
