| SpectraBase Spectrum ID |
HC7hrfNBBOK |
| Name |
HexCer 30:0;3O/16:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
897.726898382 u |
| Formula |
C52H99NO10 |
| InChI |
InChI=1S/C52H99NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-44(55)47(57)43(42-62-52-50(60)49(59)48(58)46(41-54)63-52)53-51(61)45(56)40-38-36-34-32-29-16-14-12-10-8-6-4-2/h29,32,36,38,43-50,52,54-60H,3-28,30-31,33-35,37,39-42H2,1-2H3,(H,53,61)/b32-29-,38-36- |
| InChIKey |
KRUNYCHTIFSZMQ-DGMTVPDINA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)C\C=C/C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
