MassBank Record: AU170630



 JWH-018; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU170630
RECORD_TITLE: JWH-018; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+
DATE: 2016.02.28
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1706

CH$NAME: JWH-018 CH$NAME: 1-Pentyl-3-(1-naphthoyl)indole CH$NAME: naphthalen-1-yl-(1-pentylindol-3-yl)methanone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C24H23NO CH$EXACT_MASS: 341.1779644 CH$SMILES: CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43 CH$IUPAC: InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3 CH$LINK: CAS 209414-07-3 CH$LINK: PUBCHEM CID:10382701 CH$LINK: INCHIKEY JDNLPKCAXICMBW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8558143 CH$LINK: COMPTOX DTXSID10175117
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 12.722 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 342.1873 MS$FOCUSED_ION: PRECURSOR_M/Z 364.1672 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-03di-0009000000-1cd937502d581fb93899 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 149.0241 C9H4NNa+ 2 149.0236 3.44 364.1691 C24H23NNaO+ 1 364.1672 5.34 365.1719 C23[13]CH23NNaO+ 1 365.1711 2.13 366.1733 C22[13]C2H23NNaO+ 1 366.1744 -3.12 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 149.0241 316 9 364.1691 33852 999 365.1719 9460 279 366.1733 1080 31 //

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