| SpectraBase Spectrum ID |
2ELXYJoqLnr |
| Name |
HexCer 9:0;3O/22:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
687.492147416 u |
| Formula |
C37H69NO10 |
| InChI |
InChI=1S/C37H69NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-30(41)36(46)38-28(32(42)29(40)24-22-6-4-2)27-47-37-35(45)34(44)33(43)31(26-39)48-37/h9-12,28-35,37,39-45H,3-8,13-27H2,1-2H3,(H,38,46)/b10-9-,12-11- |
| InChIKey |
QVOWQLICOAZOHF-BASFJDSNNA-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 |
CCCCC\C=C/C=C\CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
