| SpectraBase Spectrum ID |
BT4wIyrZQ35 |
| Name |
PI-Cer 18:3;2O/12:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
733.416613491 u |
| Formula |
C36H64NO12P |
| InChI |
InChI=1S/C36H64NO12P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(39)28(37-30(40)25-27(38)23-21-19-17-10-8-6-4-2)26-48-50(46,47)49-36-34(44)32(42)31(41)33(43)35(36)45/h11-12,15-16,19,21-22,24,27-29,31-36,38-39,41-45H,3-10,13-14,17-18,20,23,25-26H2,1-2H3,(H,37,40)(H,46,47)/b12-11+,16-15+,21-19-,24-22+ |
| InChIKey |
BZRGQYSLZMFMJN-XPQGAULMNA-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\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
