| SpectraBase Compound ID | D6VXY0ISg8e |
|---|---|
| InChI | InChI=1S/C37H75NO4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(40)37(42)34(33-39)38-36(41)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h34-35,37,39-40,42H,3-33H2,1-2H3,(H,38,41) |
| InChIKey | HJKMHJSAFPXRTD-UHFFFAOYNA-N |
| Mol Weight | 598.0 g/mol |
| Molecular Formula | C37H75NO4 |
| Exact Mass | 597.56961 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1hOG90OhS84 |
|---|---|
| Name | Cer 21:0;3O/16:0 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 597.569609895 u |
| Formula | C37H75NO4 |
| InChI | InChI=1S/C37H75NO4/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-35(40)37(42)34(33-39)38-36(41)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h34-35,37,39-40,42H,3-33H2,1-2H3,(H,38,41) |
| InChIKey | HJKMHJSAFPXRTD-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |