ACCESSION: MSBNK-LCSB-LU084606
RECORD_TITLE: 3-Hydroxy-2-naphthoic acid; 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 846
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8941
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8939
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 3-Hydroxy-2-naphthoic acid
CH$NAME: 3-hydroxynaphthalene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₈O₃
CH$EXACT_MASS: 188.0473
CH$SMILES: OC(=O)C1=CC2=C(C=CC=C2)C=C1O
CH$IUPAC: InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)
CH$LINK: CAS 92-70-6
CH$LINK: CHEBI 80383
CH$LINK: KEGG C16212
CH$LINK: PUBCHEM CID:7104
CH$LINK: INCHIKEY ALKYHXVLJMQRLQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6837

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 17.376 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 189.0546
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1403818.875
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$SPLASH: splash10-0gba-9300000000-4fa5d18987211d832591
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 3.67
  65.0388 C5H5+ 1 65.0386 2.76
  79.0545 C6H7+ 1 79.0542 3.58
  91.0545 C7H7+ 1 91.0542 3.09
  95.0492 C6H7O+ 1 95.0491 0.97
  103.0544 C8H7+ 1 103.0542 1.31
  115.0545 C9H7+ 1 115.0542 2.69
  117.0702 C9H9+ 1 117.0699 3.06
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  53.0388 4791.4 362
  65.0388 5423 410
  79.0545 4268.5 322
  91.0545 4288.7 324
  95.0492 13208.9 999
  103.0544 2364.4 178
  115.0545 3807.6 287
  117.0702 4615 349
//