MassBank Record: SM814501



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


ACCESSION: SM814501
RECORD_TITLE: 2-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 8145

CH$NAME: 2-Methoxy-1-naphthaldehyde CH$NAME: 2-methoxynaphthalene-1-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10O2 CH$EXACT_MASS: 186.06808 CH$SMILES: COC1=C(C=O)C2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C12H10O2/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-8H,1H3 CH$LINK: CAS 1/12/5392 CH$LINK: PUBCHEM CID:79352 CH$LINK: INCHIKEY YIQGLTKAOHRZOL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 71672
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.667 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 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-0900000000-6fc15b80ca118b14eb1e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 103.0541 C8H7+ 1 103.0542 -0.77 115.054 C9H7+ 1 115.0542 -2.25 116.0619 C9H8+ 1 116.0621 -1.11 117.0697 C9H9+ 1 117.0699 -1.16 127.054 C10H7+ 1 127.0542 -1.93 128.0619 C10H8+ 1 128.0621 -1.26 129.0698 C10H9+ 1 129.0699 -0.78 131.0491 C9H7O+ 1 131.0491 -0.5 131.0854 C10H11+ 1 131.0855 -1.03 141.0698 C11H9+ 1 141.0699 -0.48 143.0491 C10H7O+ 1 143.0491 -0.1 144.0568 C10H8O+ 1 144.057 -1 145.0646 C10H9O+ 1 145.0648 -1.04 155.0602 C10H7N2+ 1 155.0604 -1.16 157.0647 C11H9O+ 1 157.0648 -0.7 158.0724 C11H10O+ 1 158.0726 -1.35 159.0803 C11H11O+ 1 159.0804 -0.84 169.0759 C11H9N2+ 1 169.076 -0.69 171.0439 C11H7O2+ 1 171.0441 -0.93 172.0517 C11H8O2+ 1 172.0519 -1.25 185.0596 C12H9O2+ 1 185.0597 -0.68 187.0752 C12H11O2+ 1 187.0754 -0.88 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 103.0541 503889.3 8 115.054 379599.6 6 116.0619 662703.2 10 117.0697 74058.9 1 127.054 554191.3 8 128.0619 1135475.2 18 129.0698 12443189 198 131.0491 353726.3 5 131.0854 322100.1 5 141.0698 148776.3 2 143.0491 129443.1 2 144.0568 39134072 625 145.0646 1697413.6 27 155.0602 1824876.6 29 157.0647 28093814 449 158.0724 105712.5 1 159.0803 16292041 260 169.0759 83545.7 1 171.0439 655422.3 10 172.0517 2983358 47 185.0596 933273.9 14 187.0752 62472068 999 //