ACCESSION: MSBNK-Athens_Univ-AU170609
RECORD_TITLE: JWH-018; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 1.364 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$FOCUSED_ION: BASE_PEAK 342.1853
MS$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$SPLASH: splash10-0a4i-0910000000-65e82d77af2d561569dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0537 C10H7+ 1 127.0542 -4.51
  144.0437 C9H6NO+ 1 144.0444 -4.83
  145.0642 C10H9O+ 1 145.0648 -4.31
  155.0488 C11H7O+ 1 155.0491 -2.47
  156.0519 C10[13]CH7O+ 1 156.053 -7.11
  157.0546 C9[13]C2H7O+ 1 157.0564 -11.16
  214.1223 C14H16NO+ 1 214.1226 -1.4
  215.1255 C13[13]CH16NO+ 1 215.1265 -5.01
  342.1852 C24H24NO+ 1 342.1852 -0.17
  343.1882 C23[13]CH24NO+ 1 343.1891 -2.79
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  127.0537 64168 31
  144.0437 49732 24
  145.0642 81276 40
  155.0488 2022228 999
  156.0519 166348 82
  157.0546 10832 5
  214.1223 420788 207
  215.1255 47388 23
  342.1852 184992 91
  343.1882 44288 21
//