ACCESSION: MSBNK-Athens_Univ-AU170410
RECORD_TITLE: JWH-073; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 1.365 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$FOCUSED_ION: BASE_PEAK 342.1849
MS$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$SPLASH: splash10-0a4i-0900000000-8ecd7b5a1b76d7b13170
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0489 C8H6N+ 1 116.0495 -5.27
  126.0457 C10H6+ 1 126.0464 -5.37
  127.0535 C10H7+ 1 127.0542 -5.45
  128.0563 C9[13]CH7+ 1 128.0581 -14.17
  144.0435 C9H6NO+ 1 144.0444 -6.4
  145.0462 C8[13]CH6NO+ 1 145.0483 -14.54
  145.0639 C10H9O+ 1 145.0648 -6.17
  146.067 C9[13]CH9O+ 1 146.0687 -11.61
  155.0485 C11H7O+ 1 155.0491 -4.32
  156.0517 C10[13]CH7O+ 1 156.053 -8.53
  156.0607 C11H8O+ 1 156.057 23.66
  157.0553 C9[13]C2H7O+ 1 157.0564 -6.75
  158.058 C10H8NO+ 1 158.06 -13.09
  200.106 C13H14NO+ 1 200.107 -5.16
  201.1091 C12[13]CH14NO+ 1 201.1109 -8.96
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  116.0489 1820 6
  126.0457 5816 19
  127.0535 70852 235
  128.0563 7972 26
  144.0435 57972 192
  145.0462 5404 17
  145.0639 104472 346
  146.067 11708 38
  155.0485 301016 999
  156.0517 31592 104
  156.0607 16752 55
  157.0553 1952 6
  158.058 1916 6
  200.106 45972 152
  201.1091 7764 25
//