ACCESSION: MSBNK-Athens_Univ-AU170610
RECORD_TITLE: JWH-018; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 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$SPLASH: splash10-0a4i-0900000000-59dea19d991675a112e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0459 C10H6+ 1 126.0464 -3.7
  127.0536 C10H7+ 1 127.0542 -4.81
  128.0569 C9[13]CH7+ 1 128.0581 -9.53
  144.0437 C9H6NO+ 1 144.0444 -4.7
  145.0465 C8[13]CH6NO+ 1 145.0483 -12.05
  145.0642 C10H9O+ 1 145.0648 -4.25
  146.0673 C9[13]CH9O+ 1 146.0687 -9.28
  155.0487 C11H7O+ 1 155.0491 -2.68
  156.0519 C10[13]CH7O+ 1 156.053 -7.32
  214.1219 C14H16NO+ 1 214.1226 -3.42
  215.1251 C13[13]CH16NO+ 1 215.1265 -6.79
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  126.0459 16628 13
  127.0536 212572 173
  128.0569 19172 15
  144.0437 157028 127
  145.0465 12932 10
  145.0642 251988 205
  146.0673 21388 17
  155.0487 1227040 999
  156.0519 100140 81
  214.1219 152096 123
  215.1251 20648 16
//