ACCESSION: MSBNK-LCSB-LU064955
RECORD_TITLE: 3-Hydroxy-2-naphthoic o-anisidide; LC-ESI-QFT; MS2; CE: 75; 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 5079
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5074
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 56697185.3125
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$SPLASH: splash10-0a59-0900000000-5c1c70826d8fadef4041
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0349 C5H4N- 1 78.0349 0.05
  90.0351 C6H4N- 1 90.0349 1.98
  91.019 C6H3O- 1 91.0189 0.19
  93.0345 C6H5O- 1 93.0346 -0.54
  107.0377 C6H5NO- 1 107.0377 -0.06
  108.0217 C6H4O2- 1 108.0217 0.45
  114.0476 C9H6- 1 114.0475 0.88
  115.0553 C9H7- 1 115.0553 -0.16
  117.0346 C8H5O- 1 117.0346 0.52
  118.0299 C7H4NO- 1 118.0298 0.31
  122.0611 C7H8NO- 1 122.0611 -0.63
  130.0424 C9H6O- 1 130.0424 -0.16
  134.0248 C7H4NO2- 1 134.0248 0.03
  141.071 C11H9- 1 141.071 0.35
  142.0426 C10H6O- 1 142.0424 0.97
  143.0502 C10H7O- 1 143.0502 -0.3
  145.0295 C9H5O2- 1 145.0295 0.02
  158.0373 C10H6O2- 1 158.0373 -0.35
  159.0451 C10H7O2- 1 159.0452 -0.42
  168.0454 C11H6NO- 1 168.0455 -0.37
  184.0403 C11H6NO2- 1 184.0404 -0.44
  205.0658 C15H9O- 1 205.0659 -0.6
  216.0813 C16H10N- 2 216.0819 -2.52
  231.0686 C16H9NO- 1 231.069 -1.52
  232.0768 C16H10NO- 1 232.0768 0.2
  233.0607 C16H9O2- 1 233.0608 -0.48
  247.0637 C16H9NO2- 1 247.0639 -0.58
  248.0718 C16H10NO2- 1 248.0717 0.41
  260.0714 C17H10NO2- 1 260.0717 -1.27
  276.0666 C17H10NO3- 1 276.0666 -0.16
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  78.0349 20631 2
  90.0351 8916 1
  91.019 17184.4 2
  93.0345 26956.5 3
  107.0377 7524048.5 999
  108.0217 30535.9 4
  114.0476 9901.2 1
  115.0553 886128.2 117
  117.0346 39089.9 5
  118.0299 44889.5 5
  122.0611 12056.6 1
  130.0424 99620.6 13
  134.0248 6918969.5 918
  141.071 23391.1 3
  142.0426 17676.4 2
  143.0502 2904544.5 385
  145.0295 36546.8 4
  158.0373 12000.8 1
  159.0451 49129.5 6
  168.0454 211155.6 28
  184.0403 13800.6 1
  205.0658 11669.1 1
  216.0813 21150.4 2
  231.0686 25717.4 3
  232.0768 91496 12
  233.0607 99617.3 13
  247.0637 12901.3 1
  248.0718 43418.6 5
  260.0714 48002.7 6
  276.0666 327887.1 43
//