ACCESSION: MSBNK-Athens_Univ-AU170401
RECORD_TITLE: JWH-073; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 12.120 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$FOCUSED_ION: BASE_PEAK 328.1711
MS$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$SPLASH: splash10-004i-0009000000-d474886502ed1cc10792
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  155.049 C11H7O+ 1 155.0491 -1.16
  328.1713 C23H22NO+ 1 328.1696 5.36
  329.1748 C22[13]CH22NO+ 1 329.1735 3.92
  330.1771 C21[13]C2H22NO+ 1 330.1768 0.8
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  155.049 8848 7
  328.1713 1191912 999
  329.1748 227404 190
  330.1771 22236 18
//