| SpectraBase Spectrum ID |
6IDF2JT9sWQ |
| Name |
Hex3Cer 14:2;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Trihexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
741.341913917 u |
| Formula |
C32H55NO18 |
| InChI |
InChI=1S/C32H55NO18/c1-3-4-5-6-7-8-9-10-17(38)16(33-15(2)37)14-46-30-26(44)23(41)28(19(12-35)48-30)51-32-27(45)24(42)29(20(13-36)49-32)50-31-25(43)22(40)21(39)18(11-34)47-31/h5-6,9-10,16-32,34-36,38-45H,3-4,7-8,11-14H2,1-2H3,(H,33,37)/b6-5+,10-9+ |
| InChIKey |
SIMXXKBZRJXXBP-QPHGKBKNNA-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 |
CCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(C)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
