SpectraBase Spectrum ID |
ADZ12RLrqob |
Name |
SM 41:1;2O(FA 16:2) |
Classification |
Sphingolipids [SP] |
Comments |
Acylsphingomyelin |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
1034.875491171 u |
Formula |
C62H119N2O7P |
InChI |
InChI=1S/C62H119N2O7P/c1-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-61(65)63-59(58-70-72(67,68)69-57-56-64(4,5)6)60(53-50-47-44-41-38-27-24-21-18-15-12-9-3)71-62(66)55-52-49-46-43-40-36-26-23-20-17-14-11-8-2/h36,40,46,49-50,53,59-60H,7-35,37-39,41-45,47-48,51-52,54-58H2,1-6H3,(H-,63,65,67,68)/b40-36-,49-46+,53-50? |
InChIKey |
PEZBWYBVBVZWIE-NNOUOCCMNA-N |
Ion Polarity |
P |
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+H]+ |
SMILES |
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(OC(=O)CC\C=C\C\C=C/CCCCCCCC)C=CCCCCCCCCCCCC |
Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |