ACCESSION: MSBNK-LCSB-LU064952
RECORD_TITLE: 3-Hydroxy-2-naphthoic o-anisidide; LC-ESI-QFT; MS2; CE: 30; 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 5061
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5057
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 18.323 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 292.0981
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0979
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 39355832.03223
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$SPLASH: splash10-002f-0290000000-21c72fd0a75085b8e5a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0376 C6H5NO- 1 107.0377 -0.63
  114.0478 C9H6- 1 114.0475 2.62
  122.0611 C7H8NO- 1 122.0611 -0.44
  130.0423 C9H6O- 1 130.0424 -0.52
  134.0248 C7H4NO2- 1 134.0248 0.26
  142.0422 C10H6O- 1 142.0424 -1.29
  143.0502 C10H7O- 1 143.0502 -0.19
  158.0376 C10H6O2- 1 158.0373 1.58
  159.0453 C10H7O2- 1 159.0452 1.02
  168.0452 C11H6NO- 1 168.0455 -1.56
  216.0818 C16H10N- 2 216.0819 -0.4
  218.0611 C15H8NO- 1 218.0611 -0.33
  232.0765 C16H10NO- 1 232.0768 -1.44
  233.0613 C16H9O2- 1 233.0608 2.27
  233.0846 C16H11NO- 1 233.0846 -0.12
  234.0688 C16H10O2- 1 234.0686 0.57
  249.0795 C16H11NO2- 1 249.0795 -0.01
  260.0717 C17H10NO2- 1 260.0717 0.02
  274.0882 C18H12NO2- 1 274.0874 2.91
  276.0666 C17H10NO3- 1 276.0666 -0.04
  277.0744 C17H11NO3- 1 277.0744 -0.09
  278.0821 C17H12NO3- 1 278.0823 -0.46
  292.0982 C18H14NO3- 1 292.0979 1.14
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  107.0376 381079.5 35
  114.0478 15819.6 1
  122.0611 13450.6 1
  130.0423 30452.4 2
  134.0248 3200797.2 297
  142.0422 11303.1 1
  143.0502 1146094 106
  158.0376 16635.2 1
  159.0453 12227.9 1
  168.0452 29298.5 2
  216.0818 14447.3 1
  218.0611 26223.6 2
  232.0765 70291.6 6
  233.0613 60478 5
  233.0846 23402.5 2
  234.0688 26842.5 2
  249.0795 120744.4 11
  260.0717 673842.1 62
  274.0882 23220.4 2
  276.0666 329351.5 30
  277.0744 8917249 828
  278.0821 20139.3 1
  292.0982 10749621 999
//