ACCESSION: MSBNK-Athens_Univ-AU170631
RECORD_TITLE: JWH-018; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+Na]+
DATE: 2016.02.28
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.742 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$FOCUSED_ION: BASE_PEAK 342.1881
MS$FOCUSED_ION: PRECURSOR_M/Z 364.1672
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-03di-0009000000-63a9936a92b3a26a21e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0242 C9H4NNa+ 2 149.0236 4.29
  364.1695 C24H23NNaO+ 1 364.1672 6.42
  365.1703 C23[13]CH23NNaO+ 1 365.1711 -2.05
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  149.0242 388 45
  364.1695 8460 999
  365.1703 2060 243
//