| SpectraBase Spectrum ID |
1qjpJrATD0g |
| Name |
HexCer 16:2;3O/19:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
741.539097609 u |
| Formula |
C41H75NO10 |
| InChI |
InChI=1S/C41H75NO10/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(45)40(50)42-32(31-51-41-39(49)38(48)37(47)35(30-43)52-41)36(46)33(44)28-26-24-22-20-14-12-10-8-6-4-2/h8,10,17-18,20,22,32-39,41,43-49H,3-7,9,11-16,19,21,23-31H2,1-2H3,(H,42,50)/b10-8+,18-17-,22-20+ |
| InChIKey |
QJSRHOQGCBEHIO-XKLDRQTONA-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-H]- |
| SMILES |
CCCCCCCCC\C=C/CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
