ACCESSION: MSBNK-LCSB-LU064956
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 5054
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5049
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18.323 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 43082133.28027
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$SPLASH: splash10-053r-0900000000-6cedfdf1a64f9161e47b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0349 C5H4N- 1 78.0349 0.34
  89.0397 C7H5- 1 89.0397 0.18
  90.035 C6H4N- 1 90.0349 0.97
  91.019 C6H3O- 1 91.0189 0.61
  93.0346 C6H5O- 1 93.0346 0.44
  107.0377 C6H5NO- 1 107.0377 0.08
  108.0218 C6H4O2- 1 108.0217 1.37
  114.0476 C9H6- 1 114.0475 0.74
  115.0553 C9H7- 1 115.0553 -0.09
  117.0347 C8H5O- 1 117.0346 0.65
  118.03 C7H4NO- 1 118.0298 0.96
  119.0503 C8H7O- 1 119.0502 0.19
  130.0424 C9H6O- 1 130.0424 -0.05
  134.0248 C7H4NO2- 1 134.0248 0.14
  141.0709 C11H9- 1 141.071 -0.41
  142.0426 C10H6O- 1 142.0424 1.08
  143.0502 C10H7O- 1 143.0502 -0.19
  145.0294 C9H5O2- 1 145.0295 -0.93
  158.0375 C10H6O2- 1 158.0373 1
  159.0451 C10H7O2- 1 159.0452 -0.23
  168.0455 C11H6NO- 1 168.0455 0.08
  205.066 C15H9O- 1 205.0659 0.51
  216.0821 C16H10N- 2 216.0819 1.01
  231.0689 C16H9NO- 1 231.069 -0.4
  232.0767 C16H10NO- 1 232.0768 -0.45
  233.061 C16H9O2- 1 233.0608 0.69
  247.0637 C16H9NO2- 1 247.0639 -0.64
  248.0719 C16H10NO2- 1 248.0717 0.72
  260.0714 C17H10NO2- 1 260.0717 -1.27
  276.0665 C17H10NO3- 1 276.0666 -0.27
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  78.0349 67394.5 13
  89.0397 7505.3 1
  90.035 20352.9 4
  91.019 37069.9 7
  93.0346 26087.9 5
  107.0377 4823554.5 988
  108.0218 15881.6 3
  114.0476 10306.2 2
  115.0553 1794044.5 367
  117.0347 52375.7 10
  118.03 41831.5 8
  119.0503 9630.3 1
  130.0424 121423.8 24
  134.0248 4875749.5 999
  141.0709 9841.3 2
  142.0426 7402 1
  143.0502 1990158.8 407
  145.0294 53260.9 10
  158.0375 6057.1 1
  159.0451 35529.3 7
  168.0455 159397.9 32
  205.066 14487.2 2
  216.0821 12841.2 2
  231.0689 28227.9 5
  232.0767 30046.6 6
  233.061 56024.8 11
  247.0637 24711.5 5
  248.0719 27181.3 5
  260.0714 10095.5 2
  276.0665 101509.8 20
//