ACCESSION: MSBNK-LCSB-LU064903
RECORD_TITLE: 3-Hydroxy-2-naphthoic o-anisidide; LC-ESI-QFT; MS2; CE: 45; 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 9626
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9624
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 3529368.375
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$SPLASH: splash10-00di-0900000000-6bdeb6516d10eb74bb69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.6
  69.0698 C5H9+ 1 69.0699 -0.88
  91.0542 C7H7+ 1 91.0542 -0.15
  115.0542 C9H7+ 1 115.0542 -0.15
  124.0755 C7H10NO+ 1 124.0757 -1.29
  130.0414 C9H6O+ 1 130.0413 0.64
  133.0717 C5H11NO3+ 1 133.0733 -12.67
  143.0492 C10H7O+ 1 143.0491 0.4
  148.1119 C10H14N+ 1 148.1121 -1.21
  161.0597 C10H9O2+ 1 161.0597 -0.02
  171.044 C11H7O2+ 1 171.0441 -0.3
  175.0391 C10H7O3+ 2 175.039 0.86
  207.9936 C16O+ 1 207.9944 -3.57
  276.1025 C18H14NO2+ 1 276.1019 2.03
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0698 11419.3 5
  69.0698 36167.2 16
  91.0542 14889 6
  115.0542 133603.2 59
  124.0755 9569.3 4
  130.0414 7244.6 3
  133.0717 2962.2 1
  143.0492 2342 1
  148.1119 7035.7 3
  161.0597 45442.7 20
  171.044 2232563.2 999
  175.0391 12469.1 5
  207.9936 7170.6 3
  276.1025 4285.8 1
//