| SpectraBase Compound ID | FSJpNZhRzlV |
|---|---|
| InChI | InChI=1S/C76H129NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-39-40-42-45-48-51-54-57-60-63-69(80)75(84)77-67(68(79)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)66-85-76-74(73(83)72(82)70(65-78)86-76)87-71(81)64-61-58-55-52-49-46-43-41-38-30-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,31-32,38,41,46,49,55,58-59,62,67-70,72-74,76,78-80,82-83H,4-7,9-10,12-15,18,21-24,29-30,33-37,39-40,42-45,47-48,50-54,56-57,60-61,63-66H2,1-3H3,(H,77,84)/b11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,41-38-,49-46-,58-55-,62-59? |
| InChIKey | PXKZLZLWLOTECW-KXBMNYSPNA-N |
| Mol Weight | 1216.9 g/mol |
| Molecular Formula | C76H129NO10 |
| Exact Mass | 1215.961649 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ECmMLVoi3ZC |
|---|---|
| Name | AHexCer (O-22:6)18:1;2O/30:3;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1215.961649348 u |
| Formula | C76H129NO10 |
| InChI | InChI=1S/C76H129NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-39-40-42-45-48-51-54-57-60-63-69(80)75(84)77-67(68(79)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)66-85-76-74(73(83)72(82)70(65-78)86-76)87-71(81)64-61-58-55-52-49-46-43-41-38-30-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,31-32,38,41,46,49,55,58-59,62,67-70,72-74,76,78-80,82-83H,4-7,9-10,12-15,18,21-24,29-30,33-37,39-40,42-45,47-48,50-54,56-57,60-61,63-66H2,1-3H3,(H,77,84)/b11-8-,19-16-,20-17-,27-25-,28-26-,32-31-,41-38-,49-46-,58-55-,62-59? |
| InChIKey | PXKZLZLWLOTECW-KXBMNYSPNA-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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCCCCCCCCCCCCC\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 |