SpectraBase Compound ID | KN3inktfrmT |
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InChI | InChI=1S/C53H105NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-46(57)52(62)54-44(48(58)45(56)40-38-6-4-2)43-63-53-51(61)50(60)49(59)47(42-55)64-53/h44-51,53,55-61H,3-43H2,1-2H3,(H,54,62) |
InChIKey | CTBZNGFZJDQURU-UHFFFAOYNA-N |
Mol Weight | 916.4 g/mol |
Molecular Formula | C53H105NO10 |
Exact Mass | 915.773849 g/mol |
SpectraBase Spectrum ID | 5fJRVjerYJ3 |
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Name | HexCer 9:0;3O/38:0;(2OH) |
Classification | Sphingolipids [SP] |
Comments | Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 915.773848575 u |
Formula | C53H105NO10 |
InChI | InChI=1S/C53H105NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-46(57)52(62)54-44(48(58)45(56)40-38-6-4-2)43-63-53-51(61)50(60)49(59)47(42-55)64-53/h44-51,53,55-61H,3-43H2,1-2H3,(H,54,62) |
InChIKey | CTBZNGFZJDQURU-UHFFFAOYNA-N |
Ion Polarity | P |
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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(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 |