| SpectraBase Compound ID | AkzV1tGznmO |
|---|---|
| InChI | InChI=1S/C66H119N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-40-43-46-49-52-55-58-65(69)67-63(62-74-76(71,72)73-61-60-68(4,5)6)64(57-54-51-48-45-42-27-24-21-18-15-12-9-3)75-66(70)59-56-53-50-47-44-41-39-36-31-29-26-23-20-17-14-11-8-2/h11,14,20,23,28-31,39,41,47,50,54,57,63-64H,7-10,12-13,15-19,21-22,24-27,32-38,40,42-46,48-49,51-53,55-56,58-62H2,1-6H3,(H-,67,69,71,72)/b14-11-,23-20-,30-28+,31-29-,41-39-,50-47-,57-54? |
| InChIKey | FHALWZJSAWZNTI-UIYCJWGONA-N |
| Mol Weight | 1083.7 g/mol |
| Molecular Formula | C66H119N2O7P |
| Exact Mass | 1082.875491 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | Fl0QxClw8Ns |
|---|---|
| Name | SM 41:2;2O(FA 20:5) |
| Classification | Sphingolipids [SP] |
| Comments | Acylsphingomyelin |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1082.875491171 u |
| Formula | C66H119N2O7P |
| InChI | InChI=1S/C66H119N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-40-43-46-49-52-55-58-65(69)67-63(62-74-76(71,72)73-61-60-68(4,5)6)64(57-54-51-48-45-42-27-24-21-18-15-12-9-3)75-66(70)59-56-53-50-47-44-41-39-36-31-29-26-23-20-17-14-11-8-2/h11,14,20,23,28-31,39,41,47,50,54,57,63-64H,7-10,12-13,15-19,21-22,24-27,32-38,40,42-46,48-49,51-53,55-56,58-62H2,1-6H3,(H-,67,69,71,72)/b14-11-,23-20-,30-28+,31-29-,41-39-,50-47-,57-54? |
| InChIKey | FHALWZJSAWZNTI-UIYCJWGONA-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 | CCCCCCCCCCCCC=CC(OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C\CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |