ACCESSION: MSBNK-Athens_Univ-AU244406
RECORD_TITLE: Benzyl-2-naphthylether; LC-ESI-QTOF; MS2; CE: Ramp 19.3-28.9 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2444

CH$NAME: Benzyl-2-naphthylether
CH$NAME: Benzyl 2-naphthyl ether
CH$NAME: 2-phenylmethoxynaphthalene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₄O
CH$EXACT_MASS: 234.1044651
CH$SMILES: C(OC1=CC=C2C=CC=CC2=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2
CH$LINK: CAS 613-62-7
CH$LINK: PUBCHEM CID:123080
CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 109701
CH$LINK: COMPTOX DTXSID80210201

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.3-28.9 eV
AC$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 10.934 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$FOCUSED_ION: BASE_PEAK 102.1286
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1117
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0090000000-bbc92331ab5f9193f516
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
226.0429 C17H6O+ 1 226.0413 7.16
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
226.0429 564 999
//