ACCESSION: MSBNK-LCSB-LU105104
RECORD_TITLE: Cinchophen; LC-ESI-QFT; MS2; CE: 60; 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 8942
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8939
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.037 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 250.0863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9424898.625
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$SPLASH: splash10-0udi-0290000000-8e5672f226ca3211292b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0385 C7H5+ 1 89.0386 -1.1
  91.0542 C7H7+ 1 91.0542 0.05
  95.0491 C6H7O+ 1 95.0491 -0.82
  103.0541 C8H7+ 1 103.0542 -1.13
  105.0335 C7H5O+ 1 105.0335 -0.08
  116.0495 C8H6N+ 1 116.0495 -0.01
  119.0491 C8H7O+ 1 119.0491 -0.04
  120.0444 C7H6NO+ 1 120.0444 0.46
  128.0494 C9H6N+ 1 128.0495 -0.23
  130.0287 C8H4NO+ 1 130.0287 -0.12
  131.0366 C8H5NO+ 1 131.0366 0.14
  132.0445 C8H6NO+ 1 132.0444 0.62
  134.06 C8H8NO+ 1 134.06 -0.37
  144.0444 C9H6NO+ 1 144.0444 -0.09
  146.06 C9H8NO+ 1 146.06 0.05
  148.0757 C9H10NO+ 1 148.0757 -0.02
  160.0757 C10H10NO+ 1 160.0757 0.15
  162.0549 C9H8NO2+ 1 162.055 -0.15
  167.0854 C13H11+ 1 167.0855 -0.93
  172.0392 C10H6NO2+ 1 172.0393 -0.53
  176.071 C10H10NO2+ 1 176.0706 2.41
  177.07 C14H9+ 1 177.0699 0.65
  178.0775 C14H10+ 1 178.0777 -1.05
  180.081 C13H10N+ 1 180.0808 1.04
  191.0731 C14H9N+ 1 191.073 1.02
  193.088 C14H11N+ 1 193.0886 -2.89
  194.0967 C14H12N+ 1 194.0964 1.55
  203.0735 C15H9N+ 1 203.073 2.6
  204.0809 C15H10N+ 1 204.0808 0.45
  205.0886 C15H11N+ 1 205.0886 0.03
  206.0964 C15H12N+ 1 206.0964 -0.02
  217.0887 C16H11N+ 1 217.0886 0.56
  222.0914 C15H12NO+ 1 222.0913 0.05
  232.0757 C16H10NO+ 1 232.0757 -0.02
  237.0785 C15H11NO2+ 1 237.0784 0.48
  249.0792 C16H11NO2+ 1 249.0784 3.25
  250.0862 C16H12NO2+ 1 250.0863 -0.21
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  89.0385 23461.7 4
  91.0542 14030.2 2
  95.0491 12017.5 2
  103.0541 13950.6 2
  105.0335 50482.3 9
  116.0495 262056.2 51
  119.0491 6204.1 1
  120.0444 11314.7 2
  128.0494 999904.2 196
  130.0287 56988.8 11
  131.0366 5224.8 1
  132.0445 12852.8 2
  134.06 80754.7 15
  144.0444 33566.6 6
  146.06 460763.1 90
  148.0757 9456.1 1
  160.0757 18293 3
  162.0549 246527.2 48
  167.0854 8109.3 1
  172.0392 64203.2 12
  176.071 6136.2 1
  177.07 7943.8 1
  178.0775 6897.6 1
  180.081 8254.1 1
  191.0731 5970.8 1
  193.088 5154 1
  194.0967 14567.7 2
  203.0735 11689.7 2
  204.0809 504280.6 99
  205.0886 33240.4 6
  206.0964 1357185.5 267
  217.0887 13421.5 2
  222.0914 1773648.2 349
  232.0757 9802.5 1
  237.0785 16582.5 3
  249.0792 5284.5 1
  250.0862 5075261.5 999
//