| SpectraBase Spectrum ID |
8zAtYPLY0G |
| Name |
Itraconazole MS2 |
| CAS Registry Number |
84625-61-6 |
| Comments |
F: ITMS + c ESI d w Full ms2 705.30 |
| Copyright |
Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Formula |
C35H38Cl2N8O4 |
| InChI |
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 |
| InChIKey |
VHVPQPYKVGDNFY-UHFFFAOYSA-N |
| Ion Polarity |
P |
| Ionization Type |
ESI |
| SMILES |
C1(Cl)=C(C=CC(=C1)Cl)C1(OC(CO1)COC1=CC=C(N2CCN(CC2)C2=CC=C(N3C(N(N=C3)C(CC)C)=O)C=C2)C=C1)CN1N=CN=C1 |
| 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: Parent |
| Source of Spectrum |
Maurer/Wissenbach/Weber, Saarland University |
| Spectrum Type |
ms2 |
| Technique |
ITMS |
