| SpectraBase Spectrum ID |
3tME99ARejR |
| Name |
PI-Cer 14:1;2O/13:0;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
697.416613491 u |
| Formula |
C33H64NO12P |
| InChI |
InChI=1S/C33H64NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(36)25(34-27(37)22-24(35)20-18-16-14-12-10-8-6-4-2)23-45-47(43,44)46-33-31(41)29(39)28(38)30(40)32(33)42/h19,21,24-26,28-33,35-36,38-42H,3-18,20,22-23H2,1-2H3,(H,34,37)(H,43,44)/b21-19+ |
| InChIKey |
NFWTYMQHXQTDPB-XUTLUUPINA-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 |
CCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
