| SpectraBase Spectrum ID |
8OP74C64itw |
| Name |
SM 12:0;2O/16:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Sphingomyelin |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
618.473674877 u |
| Formula |
C33H67N2O6P |
| InChI |
InChI=1S/C33H67N2O6P/c1-6-8-10-12-14-15-16-17-18-19-21-23-25-27-33(37)34-31(32(36)26-24-22-20-13-11-9-7-2)30-41-42(38,39)40-29-28-35(3,4)5/h15-16,31-32,36H,6-14,17-30H2,1-5H3,(H-,34,37,38,39)/b16-15- |
| InChIKey |
BYFUIPIQAAYMBA-NXVVXOECNA-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 |
CCCCCCCCCC(O)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
