MassBank Record: AU170605



 JWH-018; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU170605
RECORD_TITLE: JWH-018; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 12.739 min AC$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 342.1886 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$SPLASH: splash10-054k-0900000000-8941adac562cca795ad6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0503 C8H6N+ 1 116.0495 6.85 117.0711 C9H9+ 1 117.0699 10.1 126.0473 C10H6+ 1 126.0464 6.8 127.0552 C10H7+ 1 127.0542 7.98 128.0584 C9[13]CH7+ 1 128.0581 1.92 144.0455 C9H6NO+ 1 144.0444 7.7 145.0659 C10H9O+ 1 145.0648 7.97 146.0691 C9[13]CH9O+ 1 146.0687 2.9 155.0503 C11H7O+ 1 155.0491 7.26 156.0548 C10[13]CH7O+ 1 156.053 10.97 158.0607 C10H8NO+ 1 158.06 3.96 214.1243 C14H16NO+ 1 214.1226 7.72 215.1278 C13[13]CH16NO+ 1 215.1265 5.74 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 116.0503 15656 24 117.0711 8540 13 126.0473 43840 68 127.0552 462512 720 128.0584 41936 65 144.0455 215788 336 145.0659 641196 999 146.0691 49860 77 155.0503 342820 534 156.0548 41688 64 158.0607 4600 7 214.1243 31616 49 215.1278 5160 8 //