| SpectraBase Spectrum ID |
3Tk5Jjc79HZ |
| Name |
PMeOH 13:1_16:1 |
| Comments |
Phosphatidylmethanol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
616.410405914 u |
| Formula |
C33H61O8P |
| InChI |
InChI=1S/C33H61O8P/c1-4-6-8-10-12-14-16-17-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38-3)29-39-32(34)27-25-23-21-19-15-13-11-9-7-5-2/h9,11,14,16,31H,4-8,10,12-13,15,17-30H2,1-3H3,(H,36,37)/b11-9-,16-14- |
| InChIKey |
JGOGFIBYTVSPKU-PKBMPLIDNA-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/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COP(O)(=O)OC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
