ACCESSION: MSBNK-LCSB-LU107455
RECORD_TITLE: Phenyl 1-hydroxy-2-naphthoate; 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 1074
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5844
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5842
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Phenyl 1-hydroxy-2-naphthoate
CH$NAME: phenyl 1-hydroxynaphthalene-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₂O₃
CH$EXACT_MASS: 264.0786
CH$SMILES: OC1=C(C=CC2=C1C=CC=C2)C(=O)OC1=CC=CC=C1
CH$IUPAC: InChI=1S/C17H12O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13/h1-11,18H
CH$LINK: CAS 132-54-7
CH$LINK: PUBCHEM CID:67236
CH$LINK: INCHIKEY QHDYIMWKSCJTIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60571

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 20.488 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 263.0714
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 443423.8354492
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$SPLASH: splash10-0006-9000000000-001d3990e302ee15fb80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0396 C5H5- 1 65.0397 -0.57
  93.0346 C6H5O- 1 93.0346 0.17
  143.0501 C10H7O- 1 143.0502 -0.89
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  65.0396 4246.3 27
  93.0346 155235.7 999
  143.0501 10088.8 64
//