ACCESSION: MSBNK-Athens_Univ-AU170403
RECORD_TITLE: JWH-073; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.199 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$FOCUSED_ION: BASE_PEAK 328.1726
MS$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$SPLASH: splash10-0a4i-0910000000-9348fcfb0c6a0a8ad972
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0548 C10H7+ 1 127.0542 4.77
  144.0452 C9H6NO+ 1 144.0444 5.35
  145.0656 C10H9O+ 1 145.0648 5.45
  146.0684 C9[13]CH9O+ 1 146.0687 -2.05
  155.0503 C11H7O+ 1 155.0491 7.43
  156.0535 C10[13]CH7O+ 1 156.053 3.22
  157.0562 C9[13]C2H7O+ 1 157.0564 -1.34
  200.1087 C13H14NO+ 1 200.107 8.59
  201.1115 C12[13]CH14NO+ 1 201.1109 2.78
  328.172 C23H22NO+ 1 328.1696 7.45
  329.1751 C22[13]CH22NO+ 1 329.1735 4.95
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  127.0548 34224 36
  144.0452 30556 32
  145.0656 66676 71
  146.0684 7204 7
  155.0503 933736 999
  156.0535 84116 89
  157.0562 4980 5
  200.1087 173020 185
  201.1115 23224 24
  328.172 64308 68
  329.1751 13956 14
//