MassBank Record: SM805801



 4-Methoxy-1-Naphthaldehyde; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM805801
RECORD_TITLE: 4-Methoxy-1-Naphthaldehyde; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8058

CH$NAME: 4-Methoxy-1-Naphthaldehyde CH$NAME: 4-methoxynaphthalene-1-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10O2 CH$EXACT_MASS: 186.06808 CH$SMILES: COC1=CC=C(C=O)C2=CC=CC=C12 CH$IUPAC: InChI=1S/C12H10O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-8H,1H3 CH$LINK: CAS 15971-29-6 CH$LINK: PUBCHEM CID:85217 CH$LINK: INCHIKEY MVXMNHYVCLMLDD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 76852
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.987 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 187.0751 MS$FOCUSED_ION: PRECURSOR_M/Z 187.0754 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-052u-0900000000-9e003898e2ed981feb90 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 -0.34 103.0542 C8H7+ 1 103.0542 -0.54 115.054 C9H7+ 1 115.0542 -2.38 116.062 C9H8+ 1 116.0621 -0.45 127.054 C10H7+ 1 127.0542 -2.17 128.062 C10H8+ 1 128.0621 -0.55 129.0698 C10H9+ 1 129.0699 -0.78 131.0855 C10H11+ 1 131.0855 -0.21 141.07 C11H9+ 1 141.0699 0.92 143.049 C10H7O+ 1 143.0491 -0.85 144.0569 C10H8O+ 1 144.057 -0.36 145.0647 C10H9O+ 1 145.0648 -0.62 155.0603 C10H7N2+ 1 155.0604 -0.48 158.0726 C11H10O+ 1 158.0726 0.1 159.0804 C11H11O+ 1 159.0804 -0.36 172.0516 C11H8O2+ 1 172.0519 -1.43 187.0753 C12H11O2+ 1 187.0754 -0.31 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 91.0542 126675.9 1 103.0542 997117.1 11 115.054 743383.9 8 116.062 1115574.5 12 127.054 737486.4 8 128.062 886086 10 129.0698 774334.8 8 131.0855 562648.8 6 141.07 278945.1 3 143.049 487243.4 5 144.0569 69529856 787 145.0647 2669729.2 30 155.0603 2655873.8 30 158.0726 989545.5 11 159.0804 47155712 533 172.0516 241124.2 2 187.0753 88249056 999 //