MassBank Record: AU170610



 JWH-018; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU170610
RECORD_TITLE: JWH-018; 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 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 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$FOCUSED_ION: PRECURSOR_M/Z 342.1852 MS$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$SPLASH: splash10-0a4i-0900000000-59dea19d991675a112e3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.0459 C10H6+ 1 126.0464 -3.7 127.0536 C10H7+ 1 127.0542 -4.81 128.0569 C9[13]CH7+ 1 128.0581 -9.53 144.0437 C9H6NO+ 1 144.0444 -4.7 145.0465 C8[13]CH6NO+ 1 145.0483 -12.05 145.0642 C10H9O+ 1 145.0648 -4.25 146.0673 C9[13]CH9O+ 1 146.0687 -9.28 155.0487 C11H7O+ 1 155.0491 -2.68 156.0519 C10[13]CH7O+ 1 156.053 -7.32 214.1219 C14H16NO+ 1 214.1226 -3.42 215.1251 C13[13]CH16NO+ 1 215.1265 -6.79 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 126.0459 16628 13 127.0536 212572 173 128.0569 19172 15 144.0437 157028 127 145.0465 12932 10 145.0642 251988 205 146.0673 21388 17 155.0487 1227040 999 156.0519 100140 81 214.1219 152096 123 215.1251 20648 16 //

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