MassBank Record: AU170603



 JWH-018; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU170603
RECORD_TITLE: JWH-018; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: , Nikiforos Alygizakis, Reza Aalizadeh, 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 12.751 min AC$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 342.1882 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$SPLASH: splash10-0a4i-0910000000-49067d532989f3fb0056 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 127.0549 C10H7+ 1 127.0542 5.03 144.0452 C9H6NO+ 1 144.0444 5.65 145.0657 C10H9O+ 1 145.0648 6.01 146.0692 C9[13]CH9O+ 1 146.0687 3.79 155.0505 C11H7O+ 1 155.0491 8.45 156.0536 C10[13]CH7O+ 1 156.053 3.49 157.0561 C9[13]C2H7O+ 1 157.0564 -1.82 214.1245 C14H16NO+ 1 214.1226 8.85 215.1275 C13[13]CH16NO+ 1 215.1265 4.33 342.1884 C24H24NO+ 1 342.1852 9.21 343.1913 C23[13]CH24NO+ 1 343.1891 6.42 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 127.0549 77836 38 144.0452 53132 26 145.0657 128208 63 146.0692 12740 6 155.0505 2022084 999 156.0536 216304 106 157.0561 12552 6 214.1245 468588 231 215.1275 61440 30 342.1884 211744 104 343.1913 57108 28 //