ACCESSION: MSBNK-LCSB-LU064906
RECORD_TITLE: 3-Hydroxy-2-naphthoic o-anisidide; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 649
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9521
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9519
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 3-Hydroxy-2-naphthoic o-anisidide
CH$NAME: 3-Hydroxy-2'-methoxy-2-naphthanilide
CH$NAME: 3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅NO₃
CH$EXACT_MASS: 293.1052
CH$SMILES: COC1=CC=CC=C1NC(=O)C1=CC2=C(C=CC=C2)C=C1O
CH$IUPAC: InChI=1S/C18H15NO3/c1-22-17-9-5-4-8-15(17)19-18(21)14-10-12-6-2-3-7-13(12)11-16(14)20/h2-11,20H,1H3,(H,19,21)
CH$LINK: CAS 135-62-6
CH$LINK: PUBCHEM CID:67274
CH$LINK: INCHIKEY AQYMRQUYPFCXDM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60606

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.374 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5162773.625
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 2.99.2

PK$SPLASH: splash10-014i-0900000000-0e8d529f881332734a6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.46
  79.0543 C6H7+ 1 79.0542 0.57
  89.0386 C7H5+ 1 89.0386 -0.02
  91.0543 C7H7+ 1 91.0542 0.52
  92.0494 C6H6N+ 1 92.0495 -0.68
  95.0491 C6H7O+ 1 95.0491 -0.22
  109.0524 C6H7NO+ 1 109.0522 1.64
  114.0462 C9H6+ 1 114.0464 -1.66
  115.0543 C9H7+ 1 115.0542 0.25
  130.0414 C9H6O+ 1 130.0413 0.88
  143.0494 C10H7O+ 1 143.0491 1.46
  161.0598 C10H9O2+ 1 161.0597 0.64
  171.0441 C11H7O2+ 1 171.0441 0.5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0699 6826.8 2
  79.0543 9128.1 2
  89.0386 76046.7 24
  91.0543 21245 6
  92.0494 6016.6 1
  95.0491 9112.2 2
  109.0524 9918.5 3
  114.0462 3976.8 1
  115.0543 3151278.2 999
  130.0414 5256.4 1
  143.0494 3950.6 1
  161.0598 32390.1 10
  171.0441 145752.6 46
//