MassBank Record: AU170410

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JWH-073; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU170410
RECORD_TITLE: JWH-073; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, 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$CHROMATOGRAPHY: RETENTION_TIME 1.365 min AC$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 342.1849 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$SPLASH: splash10-0a4i-0900000000-8ecd7b5a1b76d7b13170 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0489 C8H6N+ 1 116.0495 -5.27 126.0457 C10H6+ 1 126.0464 -5.37 127.0535 C10H7+ 1 127.0542 -5.45 128.0563 C9[13]CH7+ 1 128.0581 -14.17 144.0435 C9H6NO+ 1 144.0444 -6.4 145.0462 C8[13]CH6NO+ 1 145.0483 -14.54 145.0639 C10H9O+ 1 145.0648 -6.17 146.067 C9[13]CH9O+ 1 146.0687 -11.61 155.0485 C11H7O+ 1 155.0491 -4.32 156.0517 C10[13]CH7O+ 1 156.053 -8.53 156.0607 C11H8O+ 1 156.057 23.66 157.0553 C9[13]C2H7O+ 1 157.0564 -6.75 158.058 C10H8NO+ 1 158.06 -13.09 200.106 C13H14NO+ 1 200.107 -5.16 201.1091 C12[13]CH14NO+ 1 201.1109 -8.96 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 116.0489 1820 6 126.0457 5816 19 127.0535 70852 235 128.0563 7972 26 144.0435 57972 192 145.0462 5404 17 145.0639 104472 346 146.067 11708 38 155.0485 301016 999 156.0517 31592 104 156.0607 16752 55 157.0553 1952 6 158.058 1916 6 200.106 45972 152 201.1091 7764 25 //