| SpectraBase Spectrum ID |
Lga3mxqkteW |
| Name |
SM 37:1;2O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
986.817976294 u |
| Formula |
C60H111N2O6P |
| InChI |
InChI=1S/C60H111N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-45-47-49-51-53-59(63)58(57-68-69(65,66)67-56-55-62(3,4)5)61-60(64)54-52-50-48-46-44-42-39-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,39,44,46,50-53,58-59,63H,6-8,10,12-14,16,18-20,22-38,40-43,45,47-49,54-57H2,1-5H3,(H-,61,64,65,66)/b11-9-,17-15-,39-21-,46-44-,52-50-,53-51+ |
| InChIKey |
PZCOWGQHQJKQLL-RJOFEUGINA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)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 |
