SpectraBase Spectrum ID |
89ZCTAT8IKI |
Name |
HexCer 11:0;3O/12:1;(2OH) |
Classification |
Sphingolipids [SP] |
Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
577.382596965 u |
Formula |
C29H55NO10 |
InChI |
InChI=1S/C29H55NO10/c1-3-5-7-9-10-11-13-15-17-22(33)28(38)30-20(24(34)21(32)16-14-12-8-6-4-2)19-39-29-27(37)26(36)25(35)23(18-31)40-29/h11,13,20-27,29,31-37H,3-10,12,14-19H2,1-2H3,(H,30,38)/b13-11- |
InChIKey |
GHMHGNAYIWGYFQ-QBFSEMIENA-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 |
CCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CC\C=C/CCCCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |