ACCESSION: MSBNK-LCSB-LU064954
RECORD_TITLE: 3-Hydroxy-2-naphthoic o-anisidide; LC-ESI-QFT; MS2; CE: 60; 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 5032
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5030
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 48901995.51562
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$SPLASH: splash10-053r-0900000000-ab8f8ee33f4944aadf3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  90.035 C6H4N- 1 90.0349 0.37
  91.0189 C6H3O- 1 91.0189 0.02
  93.0346 C6H5O- 1 93.0346 -0.21
  106.0426 C7H6O- 1 106.0424 1.9
  107.0376 C6H5NO- 1 107.0377 -0.2
  108.0217 C6H4O2- 1 108.0217 0.17
  115.0553 C9H7- 1 115.0553 -0.16
  117.0348 C8H5O- 1 117.0346 1.69
  118.0298 C7H4NO- 1 118.0298 -0.14
  119.0502 C8H7O- 1 119.0502 -0.64
  122.061 C7H8NO- 1 122.0611 -0.75
  130.0424 C9H6O- 1 130.0424 -0.16
  134.0247 C7H4NO2- 1 134.0248 -0.08
  141.0708 C11H9- 1 141.071 -0.95
  142.0425 C10H6O- 1 142.0424 0.43
  143.0502 C10H7O- 1 143.0502 -0.41
  145.0293 C9H5O2- 1 145.0295 -1.35
  158.0372 C10H6O2- 1 158.0373 -0.93
  159.0451 C10H7O2- 1 159.0452 -0.61
  168.0454 C11H6NO- 1 168.0455 -0.56
  184.0403 C11H6NO2- 1 184.0404 -0.36
  216.0814 C16H10N- 2 216.0819 -2.24
  218.0616 C15H8NO- 1 218.0611 2.18
  232.0769 C16H10NO- 1 232.0768 0.33
  233.0608 C16H9O2- 1 233.0608 -0.16
  248.0722 C16H10NO2- 1 248.0717 1.95
  249.0793 C16H11NO2- 1 249.0795 -1.05
  260.0716 C17H10NO2- 1 260.0717 -0.22
  276.0665 C17H10NO3- 1 276.0666 -0.6
  277.0744 C17H11NO3- 1 277.0744 -0.2
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  90.035 14038.6 1
  91.0189 10732.1 1
  93.0346 24386.7 2
  106.0426 18548.7 1
  107.0376 10275548 979
  108.0217 32916.6 3
  115.0553 317769.8 30
  117.0348 16533.5 1
  118.0298 52527.8 5
  119.0502 13576 1
  122.061 17586.3 1
  130.0424 125118.1 11
  134.0247 10481538 999
  141.0708 48272.4 4
  142.0425 45087.3 4
  143.0502 3591370 342
  145.0293 19338.9 1
  158.0372 60886.4 5
  159.0451 77458.4 7
  168.0454 200290.7 19
  184.0403 19980.9 1
  216.0814 36155.3 3
  218.0616 10884.6 1
  232.0769 179957.6 17
  233.0608 194138.3 18
  248.0722 49468.1 4
  249.0793 46719.4 4
  260.0716 186685.3 17
  276.0665 570133.6 54
  277.0744 176649.1 16
//