ACCESSION: MSBNK-Athens_Univ-AU170408
RECORD_TITLE: JWH-073; LC-ESI-QTOF; MS2; HILIC; CE: 20 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 1.366 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 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$SPLASH: splash10-004i-0309000000-0662aa358dfd12f9aedb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0532 C10H7+ 1 127.0542 -8.14
  145.0638 C10H9O+ 1 145.0648 -7.01
  155.0486 C11H7O+ 1 155.0491 -3.63
  156.0518 C10[13]CH7O+ 1 156.053 -8.11
  200.1063 C13H14NO+ 1 200.107 -3.44
  201.1097 C12[13]CH14NO+ 1 201.1109 -5.82
  328.1695 C23H22NO+ 1 328.1696 -0.37
  329.1729 C22[13]CH22NO+ 1 329.1735 -1.82
  330.1755 C21[13]C2H22NO+ 1 330.1768 -4.04
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  127.0532 3388 6
  145.0638 3700 6
  155.0486 257192 480
  156.0518 21412 40
  200.1063 45152 84
  201.1097 7172 13
  328.1695 534428 999
  329.1729 106696 199
  330.1755 11472 21
//