ACCESSION: MSBNK-LCSB-LU075655
RECORD_TITLE: 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide; 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 756
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4748
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4744
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
CH$NAME: 3-Hydroxy-3'-nitro-2-naphthanilide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₂N₂O₄
CH$EXACT_MASS: 308.0797
CH$SMILES: OC1=CC2=C(C=CC=C2)C=C1C(=O)NC1=CC=CC(=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C17H12N2O4/c20-16-9-12-5-2-1-4-11(12)8-15(16)17(21)18-13-6-3-7-14(10-13)19(22)23/h1-10,20H,(H,18,21)
CH$LINK: CAS 135-65-9
CH$LINK: PUBCHEM CID:67277
CH$LINK: INCHIKEY YZJSKRBKHCLMQC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60609

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

MS$FOCUSED_ION: BASE_PEAK 307.0723
MS$FOCUSED_ION: PRECURSOR_M/Z 307.0724
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 85757076.89063
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$SPLASH: splash10-0006-0900000000-cbec273d374651f4f301
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.44
  80.0268 C5H4O- 1 80.0268 -0.12
  90.035 C6H4N- 1 90.0349 0.39
  91.019 C6H3O- 1 91.0189 0.61
  91.0427 C6H5N- 1 91.0427 -0.38
  105.022 C6H3NO- 1 105.022 0.1
  106.03 C6H4NO- 1 106.0298 1.19
  107.0377 C6H5NO- 1 107.0377 0.35
  108.0217 C6H4O2- 1 108.0217 0
  115.0553 C9H7- 1 115.0553 -0.05
  117.0345 C8H5O- 1 117.0346 -0.51
  118.0298 C7H4NO- 1 118.0298 -0.19
  130.0424 C9H6O- 1 130.0424 0.2
  131.05 C9H7O- 1 131.0502 -1.75
  133.017 C7H3NO2- 1 133.0169 0.26
  134.0248 C7H4NO2- 1 134.0248 0.51
  137.0357 C6H5N2O2- 1 137.0357 0.27
  138.0197 C6H4NO3- 1 138.0197 0.56
  141.0345 C10H5O- 1 141.0346 -0.5
  142.0423 C10H6O- 1 142.0424 -0.58
  143.0502 C10H7O- 1 143.0502 -0.12
  145.0293 C9H5O2- 1 145.0295 -1.27
  159.0453 C10H7O2- 1 159.0452 1.17
  163.0149 C7H3N2O3- 1 163.0149 0.05
  165.071 C13H9- 1 165.071 0.15
  168.0456 C11H6NO- 1 168.0455 0.52
  206.061 C14H8NO- 2 206.0611 -0.84
  216.0817 C16H10N- 1 216.0819 -0.74
  220.0768 C15H10NO- 1 220.0768 0.05
  231.0692 C16H9NO- 2 231.069 0.94
  232.0767 C16H10NO- 1 232.0768 -0.18
  233.0607 C16H9O2- 1 233.0608 -0.27
  247.064 C16H9NO2- 1 247.0639 0.33
  248.0718 C16H10NO2- 1 248.0717 0.34
  258.0562 C17H8NO2- 1 258.0561 0.5
  259.0638 C17H9NO2- 1 259.0639 -0.14
  260.0715 C17H10NO2- 1 260.0717 -0.66
  261.0794 C17H11NO2- 1 261.0795 -0.35
  276.0665 C17H10NO3- 1 276.0666 -0.26
  293.0697 C17H11NO4- 1 293.0694 1.1
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  65.9986 60241.3 3
  80.0268 252232.5 13
  90.035 2411362.5 133
  91.019 69785.4 3
  91.0427 22382.8 1
  105.022 91079.4 5
  106.03 30978.8 1
  107.0377 2767787.8 153
  108.0217 71547.1 3
  115.0553 5081700.5 281
  117.0345 36826.6 2
  118.0298 37807.2 2
  130.0424 97997.2 5
  131.05 20276 1
  133.017 139032 7
  134.0248 689082.3 38
  137.0357 3608054.5 199
  138.0197 133746.2 7
  141.0345 73565.6 4
  142.0423 42079.3 2
  143.0502 18032164 999
  145.0293 26756.9 1
  159.0453 21136.4 1
  163.0149 27004 1
  165.071 37318.4 2
  168.0456 262201.3 14
  206.061 46743.9 2
  216.0817 22646.1 1
  220.0768 37306.3 2
  231.0692 89792.8 4
  232.0767 187747.1 10
  233.0607 258005 14
  247.064 84503.2 4
  248.0718 176814.3 9
  258.0562 98743.9 5
  259.0638 22043.3 1
  260.0715 121339.7 6
  261.0794 39332.9 2
  276.0665 65217.3 3
  293.0697 113059.9 6
//