| SpectraBase Spectrum ID |
8MzHBeKqLjY |
| Name |
Cer 19:0;2O/21:3;(3OH)(FA 20:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
917.783625416 u |
| Formula |
C60H103NO5 |
| InChI |
InChI=1S/C60H103NO5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-60(65)66-56(51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2)54-59(64)61-57(55-62)58(63)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3/h7,10,16,19,23,25-26,28-29,31-33,35-36,41,44,56-58,62-63H,4-6,8-9,11-15,17-18,20-22,24,27,30,34,37-40,42-43,45-55H2,1-3H3,(H,61,64)/b10-7-,19-16-,26-23+,28-25-,31-29+,35-32-,36-33+,44-41- |
| InChIKey |
MXUYMIPCMKAVSK-LOMQGBJZNA-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(CO)NC(=O)CC(CCCCC\C=C\C=C\C=C\CCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
