ACCESSION: MSBNK-Athens_Univ-AU170611
RECORD_TITLE: JWH-018; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 342.1855
MS$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$SPLASH: splash10-056s-0900000000-d356f8dbe3d30c68d7ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0491 C8H6N+ 1 116.0495 -2.88
  117.0698 C9H9+ 1 117.0699 -0.6
  126.0461 C10H6+ 1 126.0464 -2.53
  127.0539 C10H7+ 1 127.0542 -2.46
  144.0441 C9H6NO+ 1 144.0444 -2.31
  145.0644 C10H9O+ 1 145.0648 -2.87
  155.0484 C11H7O+ 1 155.0491 -4.54
  156.0533 C11H8O+ 1 156.057 -23.68
  214.1227 C14H16NO+ 1 214.1226 0.11
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  116.0491 16072 38
  117.0698 5252 12
  126.0461 34708 83
  127.0539 416156 999
  144.0441 165416 397
  145.0644 405652 973
  155.0484 280224 672
  156.0533 35588 85
  214.1227 26376 63
//