ACCESSION: MSBNK-Athens_Univ-AU170411
RECORD_TITLE: JWH-073; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 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$SPLASH: splash10-054k-0900000000-96bb7fcbc86bb2fea807
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.049 C8H6N+ 1 116.0495 -4.33
  117.0695 C9H9+ 1 117.0699 -3.5
  126.0459 C10H6+ 1 126.0464 -4
  127.0538 C10H7+ 1 127.0542 -3.49
  130.0643 C9H8N+ 1 130.0651 -6.35
  131.0493 C9H7O+ 1 131.0491 1.13
  144.0439 C9H6NO+ 1 144.0444 -3.55
  145.0642 C10H9O+ 1 145.0648 -3.74
  155.0482 C11H7O+ 1 155.0491 -6.34
  157.0648 C11H9O+ 1 157.0648 0.19
  158.0583 C10H8NO+ 1 158.06 -10.83
  200.1064 C13H14NO+ 1 200.107 -3.02
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  116.049 7644 47
  117.0695 2196 13
  126.0459 13884 86
  127.0538 136688 851
  130.0643 1440 8
  131.0493 1492 9
  144.0439 63228 393
  145.0642 160320 999
  155.0482 81056 505
  157.0648 1560 9
  158.0583 1584 9
  200.1064 10656 66
//