| SpectraBase Spectrum ID |
HHlPXDNIjx3 |
| Name |
Paracetamol-M (S-cysteine-conjugate) isomer-2 |
| Collision Gas |
N2 |
| Comments |
FTMS + p ESI d Full ms2 [email protected] [50.00-340.00] |
| Copyright |
Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Formula |
C11H14N2O4S |
| InChI |
InChI=1S/C11H14N2O4S/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17) |
| InChIKey |
LLHICPSCVFRWDT-UHFFFAOYSA-N |
| Inlet Type |
UHPLC |
| Instrument Name |
Thermo Fisher Q Exactive Orbitrap |
| Ion Polarity |
P |
| Ionization Type |
HESI |
| Precursor Ion |
[M+H]+ |
| SMILES |
N(C(C)=O)C1=CC(SCC(C(O)=O)N)=C(C=C1)O |
| Sample Comments |
The MMHW Reference Handbook is attached to Record #1, under the Attachments tab. Refer to this reference for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Maurer/Meyer/Helfer/Weber c/o Saarland University Homburg/Saar |
| Spectrum Type |
ms2 |
| Technique |
HCD |
