| SpectraBase Spectrum ID |
GrTc7S933KK |
| Name |
Cer 22:1;3O/21:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
693.627124772 u |
| Formula |
C43H83NO5 |
| InChI |
InChI=1S/C43H83NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(47)43(49)44-39(38-45)42(48)40(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,28,30,39-42,45-48H,3-22,24,26-27,29,31-38H2,1-2H3,(H,44,49)/b25-23-,30-28+ |
| InChIKey |
AVWVWZKEYQLZAH-LGIRKHKLNA-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 |
CCCCCCCCCCCCC\C=C\CCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCC\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
