| SpectraBase Spectrum ID |
FEhoTvOnRpk |
| Name |
Cumyl-PICA-M (HOOC-) MS3_1 |
| Comments |
F: ITMS + c ESI d w Full ms3 [email protected] [email protected] [60.00-275.00] |
| Copyright |
Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Formula |
C14H17N2O3 |
| InChI |
InChI=1S/C14H16N2O3/c15-14(19)11-9-16(8-4-3-7-13(17)18)12-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,7-8H2,(H2,15,19)(H,17,18)/p+1 |
| InChIKey |
QITNHFFZYUYBPQ-UHFFFAOYSA-O |
| Ion Polarity |
P |
| Ionization Type |
ESI |
| SMILES |
[NH3+]C(C=1C2=C(N(CCCCC(O)=O)C1)C=CC=C2)=O |
| Sample Comments |
The MWW Reference Handbook and associated table are attached to Record #1, under the Attachments tab. Refer to these references for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
| Sample Description |
Analyte Type: Metabolite |
| Source of Spectrum |
Maurer/Wissenbach/Weber, Saarland University |
| Spectrum Type |
ms3 |
| Technique |
ITMS |
