| SpectraBase Compound ID | ARPnwoaJ9Ut |
|---|---|
| InChI | InChI=1S/C71H117NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-61-67(75)72-64(63-79-71-70(78)69(77)68(76)66(62-73)80-71)65(74)60-58-56-54-52-50-48-46-44-42-40-38-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,33-34,37,39,42-45,49-52,58,60,64-66,68-71,73-74,76-78H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32,35-36,38,40-41,46-48,53-57,59,61-63H2,1-2H3,(H,72,75)/b7-5-,13-11-,19-17-,25-23-,31-29-,34-33-,39-37-,44-42+,45-43-,51-49-,52-50+,60-58+ |
| InChIKey | GDLIZOVCIASDBY-UMNZIUCONA-N |
| Mol Weight | 1112.7 g/mol |
| Molecular Formula | C71H117NO8 |
| Exact Mass | 1111.87792 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | SNTjlFVl1e |
|---|---|
| Name | HexCer 31:3;2O/34:9 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1111.877919723 u |
| Formula | C71H117NO8 |
| InChI | InChI=1S/C71H117NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-61-67(75)72-64(63-79-71-70(78)69(77)68(76)66(62-73)80-71)65(74)60-58-56-54-52-50-48-46-44-42-40-38-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,33-34,37,39,42-45,49-52,58,60,64-66,68-71,73-74,76-78H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32,35-36,38,40-41,46-48,53-57,59,61-63H2,1-2H3,(H,72,75)/b7-5-,13-11-,19-17-,25-23-,31-29-,34-33-,39-37-,44-42+,45-43-,51-49-,52-50+,60-58+ |
| InChIKey | GDLIZOVCIASDBY-UMNZIUCONA-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 | CCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |