MassBank Record: MSBNK-LCSB-LU084656
ACCESSION: MSBNK-LCSB-LU084656
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 4419
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4418
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.688 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 187.0401
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11240609.91748
MS$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$SPLASH: splash10-00kf-0900000000-3f3dc15f702c5e9d4636
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0474 C9H6- 1 114.0475 -0.88
115.0553 C9H7- 1 115.0553 -0.23
117.0344 C8H5O- 1 117.0346 -1.25
125.0396 C10H5- 1 125.0397 -0.32
143.0502 C10H7O- 1 143.0502 -0.26
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
114.0474 3125.7 1
115.0553 2352317.8 856
117.0344 7707.8 2
125.0396 8978.6 3
143.0502 2742341.2 999
//