Dataset

Quetiapine; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 40 V; [M-H]-

This MassBank record with Accession MSBNK-MSSJ-MSJ01979 contains the MS2 mass spectrum of Quetiapine with the InChIkey URKOMYMAXPYINW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
SMILES C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
InChI Key URKOMYMAXPYINW-UHFFFAOYSA-N
Molecular Formula C21H25N3O2S
Exact Mass 383.167 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-MSSJ-MSJ01979
Version
Author
Maintainer
Language
MetadataPublished 2023-03-28
Related Molecule
  • 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01224 drugbank
    CHEBI:8707 chebi
    CHEMBL716 chembl
    29360153 surechembl
    7932 surechembl
    5002 pubchem
    50 gtopdb
    PD009953 probes_and_drugs
    NUWHEV CCDC
    34576 brenda
    BGL0JSY5SI fdasrs
    HMDB0005021 hmdb
    171259 bindingdb
    171283 bindingdb
    171306 bindingdb
    171330 bindingdb
    171552 bindingdb
    171553 bindingdb
    171554 bindingdb
    172203 bindingdb
    172208 bindingdb
    172214 bindingdb
    172222 bindingdb
    172229 bindingdb
    172235 bindingdb
    172241 bindingdb
    172249 bindingdb
    172260 bindingdb
    172261 bindingdb
    172265 bindingdb
    172271 bindingdb
    172272 bindingdb
    172277 bindingdb
    172278 bindingdb
    172281 bindingdb
    172287 bindingdb
    172295 bindingdb
    172308 bindingdb
    172719 bindingdb
    172736 bindingdb
    172759 bindingdb
    172760 bindingdb
    172777 bindingdb
    172791 bindingdb
    172801 bindingdb
    172820 bindingdb
    172821 bindingdb
    172837 bindingdb
    172851 bindingdb
    172868 bindingdb
    172881 bindingdb
    172904 bindingdb
    172916 bindingdb
    172929 bindingdb
    172942 bindingdb
    172955 bindingdb
    172968 bindingdb
    172981 bindingdb
    172994 bindingdb
    173007 bindingdb
    173020 bindingdb
    173033 bindingdb
    173046 bindingdb
    173059 bindingdb
    173078 bindingdb
    173079 bindingdb
    173098 bindingdb
    173111 bindingdb
    173124 bindingdb
    173145 bindingdb
    173146 bindingdb
    173163 bindingdb
    173176 bindingdb
    173189 bindingdb
    173202 bindingdb
    173214 bindingdb
    173228 bindingdb
    173241 bindingdb
    173254 bindingdb
    173267 bindingdb
    173279 bindingdb
    173293 bindingdb
    173504 bindingdb
    173505 bindingdb
    173512 bindingdb
    173518 bindingdb
    173524 bindingdb
    173534 bindingdb
    173535 bindingdb
    173542 bindingdb
    173548 bindingdb
    173554 bindingdb
    173560 bindingdb
    173566 bindingdb
    173572 bindingdb
    173618 bindingdb
    173635 bindingdb
    173652 bindingdb
    175466 bindingdb
    175478 bindingdb
    175479 bindingdb
    175491 bindingdb
    175507 bindingdb
    175520 bindingdb
    175531 bindingdb
    175540 bindingdb
    175549 bindingdb
    175558 bindingdb
    175570 bindingdb
    175571 bindingdb
    175585 bindingdb
    175605 bindingdb
    175606 bindingdb
    175622 bindingdb
    175623 bindingdb
    175634 bindingdb
    176176 bindingdb
    176211 bindingdb
    176268 bindingdb
    181533 bindingdb
    181547 bindingdb
    181561 bindingdb
    181575 bindingdb
    181589 bindingdb
    181602 bindingdb
    181616 bindingdb
    181630 bindingdb
    181645 bindingdb
    181752 bindingdb
    181763 bindingdb
    181774 bindingdb
    184015 bindingdb
    184022 bindingdb
    184029 bindingdb
    185297 bindingdb
    185314 bindingdb
    185331 bindingdb
    185348 bindingdb
    185365 bindingdb
    185382 bindingdb
    185399 bindingdb
    185416 bindingdb
    185433 bindingdb
    185450 bindingdb
    185467 bindingdb
    185484 bindingdb
    187266 bindingdb
    187283 bindingdb
    187300 bindingdb
    187317 bindingdb
    187331 bindingdb
    189171 bindingdb
    189244 bindingdb
    228518 bindingdb
    228525 bindingdb
    228533 bindingdb
    228541 bindingdb
    228548 bindingdb
    228555 bindingdb
    50185419 bindingdb
    50231196 bindingdb
    50339147 bindingdb
    50339335 bindingdb
    50339365 bindingdb
    50371080 bindingdb
    50420667 bindingdb
    50420676 bindingdb
    50421372 bindingdb
    50421380 bindingdb
    50421387 bindingdb
    50421395 bindingdb
    50421414 bindingdb
    50421428 bindingdb
    50421435 bindingdb
    50421445 bindingdb
    50421467 bindingdb
    50421483 bindingdb
    50421499 bindingdb
    50504638 bindingdb
    50583337 bindingdb
    50583342 bindingdb
    50774633 bindingdb
    50775672 bindingdb
    50777156 bindingdb
    50777172 bindingdb
    50803668 bindingdb
    50803675 bindingdb
    50803683 bindingdb
    50803688 bindingdb
    50803699 bindingdb
    50803701 bindingdb
    50803703 bindingdb
    50803737 bindingdb
    50803742 bindingdb
    50819816 bindingdb
    50819823 bindingdb
    50819830 bindingdb
    50819840 bindingdb
    50819886 bindingdb
    50819915 bindingdb
    50819918 bindingdb
    50867887 bindingdb
    50920622 bindingdb
    50923782 bindingdb
    50923797 bindingdb
    50923852 bindingdb
    50932722 bindingdb
    50932729 bindingdb
    50932741 bindingdb
    51020508 bindingdb
    51163664 bindingdb
    51163691 bindingdb
    51163727 bindingdb
    51163729 bindingdb
    51163744 bindingdb
    51163747 bindingdb
    51163764 bindingdb
    51163766 bindingdb
    51163787 bindingdb
    51266365 bindingdb
    51266368 bindingdb
    51357706 bindingdb
    51357712 bindingdb
    51381280 bindingdb
    51381282 bindingdb
    51381284 bindingdb
    51409113 bindingdb
    51449111 bindingdb
    51449180 bindingdb
    51562370 bindingdb
    Molport-002-506-329 molport
    2337 drugcentral
    The data in this table is sourced from UniChem at EBI.