MassBank Record: AU170409



 JWH-073; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU170409
RECORD_TITLE: JWH-073; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 1.364 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 328.1696 MS$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$SPLASH: splash10-0a4i-0910000000-12fc1e08387b4f12d2a8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 127.0536 C10H7+ 1 127.0542 -4.95 144.0436 C9H6NO+ 1 144.0444 -5.48 145.064 C10H9O+ 1 145.0648 -5.15 146.0672 C9[13]CH9O+ 1 146.0687 -10.18 155.0486 C11H7O+ 1 155.0491 -3.24 156.0519 C10[13]CH7O+ 1 156.053 -7.31 157.0546 C9[13]C2H7O+ 1 157.0564 -11.68 200.1063 C13H14NO+ 1 200.107 -3.28 201.1099 C12[13]CH14NO+ 1 201.1109 -5.09 328.1692 C23H22NO+ 1 328.1696 -1.28 329.1715 C22[13]CH22NO+ 1 329.1735 -6.09 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 127.0536 24176 34 144.0436 19432 27 145.064 36268 51 146.0672 3944 5 155.0486 697348 999 156.0519 54944 78 157.0546 3856 5 200.1063 121384 173 201.1099 16596 23 328.1692 42740 61 329.1715 11616 16 //