MassBank Record: AU170608



 JWH-018; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU170608
RECORD_TITLE: JWH-018; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
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 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.366 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 342.1853 MS$FOCUSED_ION: PRECURSOR_M/Z 342.1852 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0006-0209000000-078b1e6bb0204bde5dda PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 145.0639 C10H9O+ 1 145.0648 -6.06 155.0487 C11H7O+ 1 155.0491 -2.64 156.052 C10[13]CH7O+ 1 156.053 -6.86 214.1226 C14H16NO+ 1 214.1226 -0.4 215.1253 C13[13]CH16NO+ 1 215.1265 -5.62 342.1858 C24H24NO+ 1 342.1852 1.59 343.1888 C23[13]CH24NO+ 1 343.1891 -1.12 344.1916 C22[13]C2H24NO+ 1 344.1925 -2.68 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 145.0639 9096 5 155.0487 514840 330 156.052 49756 31 214.1226 112004 71 215.1253 14612 9 342.1858 1557048 999 343.1888 366876 235 344.1916 39092 25 //

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