MassBank Record: AU170402



 JWH-073; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU170402
RECORD_TITLE: JWH-073; LC-ESI-QTOF; MS2; CE: 20 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 1704

CH$NAME: JWH-073 CH$NAME: 1-Butyl-3-(1-naphthoyl)indole CH$NAME: (1-butylindol-3-yl)-naphthalen-1-ylmethanone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C23H21NO CH$EXACT_MASS: 327.1623143 CH$SMILES: CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43 CH$IUPAC: InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3 CH$LINK: CAS 208987-48-8 CH$LINK: PUBCHEM CID:10471670 CH$LINK: INCHIKEY VCHHHSMPMLNVGS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8647081 CH$LINK: COMPTOX DTXSID20175042
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 12.191 min AC$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 328.1721 MS$FOCUSED_ION: PRECURSOR_M/Z 328.1696 MS$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$SPLASH: splash10-004i-0309000000-55d2e9aaa15eb61829ca PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 145.0653 C10H9O+ 1 145.0648 3.75 155.0498 C11H7O+ 1 155.0491 4.46 156.0531 C10[13]CH7O+ 1 156.053 0.21 200.1081 C13H14NO+ 1 200.107 5.69 201.1117 C12[13]CH14NO+ 1 201.1109 3.76 328.1721 C23H22NO+ 1 328.1696 7.75 329.1755 C22[13]CH22NO+ 1 329.1735 6.23 330.178 C21[13]C2H22NO+ 1 330.1768 3.59 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 145.0653 8628 9 155.0498 440828 484 156.0531 39380 43 200.1081 75892 83 201.1117 10044 11 328.1721 909148 999 329.1755 181452 199 330.178 18448 20 //

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