| SpectraBase Spectrum ID |
3tMElqR9QVh |
| Name |
PI-Cer 16:3;2O/12:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
705.385313362 u |
| Formula |
C34H60NO12P |
| InChI |
InChI=1S/C34H60NO12P/c1-3-5-7-9-11-12-13-14-16-18-20-22-27(37)26(35-28(38)23-25(36)21-19-17-15-10-8-6-4-2)24-46-48(44,45)47-34-32(42)30(40)29(39)31(41)33(34)43/h7,9,13-14,17,19-20,22,25-27,29-34,36-37,39-43H,3-6,8,10-12,15-16,18,21,23-24H2,1-2H3,(H,35,38)(H,44,45)/b9-7+,14-13+,19-17-,22-20+ |
| InChIKey |
MVAOFUMPZXBCET-QFTNHXAKNA-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-H]- |
| SMILES |
CCCCCC\C=C/CC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
