| SpectraBase Spectrum ID |
Dq3KbIx4spc |
| Name |
SM 30:1;2O(FA 18:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylsphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
908.734640591 u |
| Formula |
C53H101N2O7P |
| InChI |
InChI=1S/C53H101N2O7P/c1-7-10-13-16-19-22-25-26-27-28-31-34-37-40-43-46-53(57)62-51(44-41-38-35-32-29-23-20-17-14-11-8-2)50(49-61-63(58,59)60-48-47-55(4,5)6)54-52(56)45-42-39-36-33-30-24-21-18-15-12-9-3/h19,22,25-26,41,44,50-51H,7-18,20-21,23-24,27-40,42-43,45-49H2,1-6H3,(H-,54,56,58,59)/b22-19+,26-25+,44-41? |
| InChIKey |
BMTMSVNLEWVWOR-GQMKGDADNA-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 |
CCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(OC(=O)CCCCCCCC\C=C\C=C\CCCCC)C=CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
