ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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 5392-12-1
CH$LINK: PUBCHEM CID:79352
CH$LINK: INCHIKEY YIQGLTKAOHRZOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71672
CH$LINK: COMPTOX DTXSID80202202

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//