| SpectraBase Spectrum ID |
1brXNxn1gAO |
| Name |
SM 12:0;2O/22:6 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
692.489324942 u |
| Formula |
C39H69N2O6P |
| InChI |
InChI=1S/C39H69N2O6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-39(43)40-37(38(42)32-30-28-26-13-11-9-7-2)36-47-48(44,45)46-35-34-41(3,4)5/h8,10,14-15,17-18,20-21,23-24,27,29,37-38,42H,6-7,9,11-13,16,19,22,25-26,28,30-36H2,1-5H3,(H-,40,43,44,45)/b10-8-,15-14-,18-17-,21-20-,24-23-,29-27- |
| InChIKey |
OOVCHMDGJJZCGQ-FWXCUEABNA-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 |
CCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC\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 |
