MassBank Record: AU170404

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JWH-073; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU170404
RECORD_TITLE: JWH-073; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 12.128 min AC$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 328.1724 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$SPLASH: splash10-0a4i-0900000000-cd99375b60b0db4e9e47 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0503 C8H6N+ 1 116.0495 7.01 117.0703 C9H9+ 1 117.0699 3.66 126.0468 C10H6+ 1 126.0464 3.54 127.0551 C10H7+ 1 127.0542 6.84 128.0579 C9[13]CH7+ 1 128.0581 -1.55 144.0453 C9H6NO+ 1 144.0444 6.3 145.0658 C10H9O+ 1 145.0648 6.65 146.0689 C9[13]CH9O+ 1 146.0687 1.21 155.0505 C11H7O+ 1 155.0491 8.79 156.0536 C10[13]CH7O+ 1 156.053 3.31 157.0561 C9[13]C2H7O+ 1 157.0564 -1.8 158.0605 C10H8NO+ 1 158.06 2.6 200.1085 C13H14NO+ 1 200.107 7.6 201.1117 C12[13]CH14NO+ 1 201.1109 4.2 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 116.0503 3616 7 117.0703 2840 6 126.0468 10640 23 127.0551 114392 250 128.0579 11268 24 144.0453 91972 201 145.0658 215416 472 146.0689 17960 39 155.0505 455520 999 156.0536 47316 103 157.0561 2876 6 158.0605 2816 6 200.1085 69924 153 201.1117 9116 19 //