| SpectraBase Compound ID | 7euVJ15rYBW |
|---|---|
| InChI | InChI=1S/C65H113NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-60(70)76-63-62(72)61(71)59(54-67)75-65(63)74-55-56(57(68)51-48-45-42-39-36-24-21-18-15-12-9-6-3)66-64(73)58(69)52-49-46-43-40-37-34-32-28-26-23-20-17-14-11-8-5-2/h8,11,14,17,20,23,26,28,32,34,37,40,48,51,56-59,61-63,65,67-69,71-72H,4-7,9-10,12-13,15-16,18-19,21-22,24-25,27,29-31,33,35-36,38-39,41-47,49-50,52-55H2,1-3H3,(H,66,73)/b11-8-,17-14+,23-20+,28-26-,34-32+,40-37+,51-48? |
| InChIKey | CAJQMTXPCVAIIY-PROZRAGZNA-N |
| Mol Weight | 1068.6 g/mol |
| Molecular Formula | C65H113NO10 |
| Exact Mass | 1067.836449 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | G2rCZSWj2CU |
|---|---|
| Name | AHexCer (O-22:0)17:1;2O/20:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1067.836448833 u |
| Formula | C65H113NO10 |
| InChI | InChI=1S/C65H113NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-60(70)76-63-62(72)61(71)59(54-67)75-65(63)74-55-56(57(68)51-48-45-42-39-36-24-21-18-15-12-9-6-3)66-64(73)58(69)52-49-46-43-40-37-34-32-28-26-23-20-17-14-11-8-5-2/h8,11,14,17,20,23,26,28,32,34,37,40,48,51,56-59,61-63,65,67-69,71-72H,4-7,9-10,12-13,15-16,18-19,21-22,24-25,27,29-31,33,35-36,38-39,41-47,49-50,52-55H2,1-3H3,(H,66,73)/b11-8-,17-14+,23-20+,28-26-,34-32+,40-37+,51-48? |
| InChIKey | CAJQMTXPCVAIIY-PROZRAGZNA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)OC1OCC(NC(=O)C(O)CCCC\C=C\C=C\C=C/C=C/C=C/C=C\CC)C(O)C=CCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |