ACCESSION: MSBNK-Athens_Univ-AU170605
RECORD_TITLE: JWH-018; LC-ESI-QTOF; MS2; CE: 50 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 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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$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 12.739 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$FOCUSED_ION: BASE_PEAK 342.1886
MS$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$SPLASH: splash10-054k-0900000000-8941adac562cca795ad6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0503 C8H6N+ 1 116.0495 6.85
  117.0711 C9H9+ 1 117.0699 10.1
  126.0473 C10H6+ 1 126.0464 6.8
  127.0552 C10H7+ 1 127.0542 7.98
  128.0584 C9[13]CH7+ 1 128.0581 1.92
  144.0455 C9H6NO+ 1 144.0444 7.7
  145.0659 C10H9O+ 1 145.0648 7.97
  146.0691 C9[13]CH9O+ 1 146.0687 2.9
  155.0503 C11H7O+ 1 155.0491 7.26
  156.0548 C10[13]CH7O+ 1 156.053 10.97
  158.0607 C10H8NO+ 1 158.06 3.96
  214.1243 C14H16NO+ 1 214.1226 7.72
  215.1278 C13[13]CH16NO+ 1 215.1265 5.74
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  116.0503 15656 24
  117.0711 8540 13
  126.0473 43840 68
  127.0552 462512 720
  128.0584 41936 65
  144.0455 215788 336
  145.0659 641196 999
  146.0691 49860 77
  155.0503 342820 534
  156.0548 41688 64
  158.0607 4600 7
  214.1243 31616 49
  215.1278 5160 8
//