ACCESSION: MSBNK-LCSB-LU105152
RECORD_TITLE: Cinchophen; LC-ESI-QFT; MS2; CE: 30; 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 1051
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4555
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4552
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Cinchophen
CH$NAME: 2-phenylquinoline-4-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₁NO₂
CH$EXACT_MASS: 249.0790
CH$SMILES: OC(=O)C1=C2C=CC=CC2=NC(=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)
CH$LINK: CAS 132-60-5
CH$LINK: CHEBI 114195
CH$LINK: KEGG D07280
CH$LINK: PUBCHEM CID:8593
CH$LINK: INCHIKEY YTRMTPPVNRALON-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8274

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.000 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 213.0557
MS$FOCUSED_ION: PRECURSOR_M/Z 248.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9966132.69043
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$SPLASH: splash10-0udi-0090000000-3ab923c261d978035e18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  203.0744 C15H9N- 1 203.074 1.64
  204.0818 C15H10N- 1 204.0819 -0.15
  220.0768 C15H10NO- 1 220.0768 0.19
  248.0716 C16H10NO2- 1 248.0717 -0.26
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  203.0744 23897.1 9
  204.0818 2624561.5 999
  220.0768 6169.3 2
  248.0716 212166.8 80
//