ACCESSION: MSBNK-LCSB-LU075653
RECORD_TITLE: 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide; LC-ESI-QFT; MS2; CE: 45; 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 4752
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4751
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 98996452.09277
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$SPLASH: splash10-0006-0912000000-4261a79088195330af77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 0.1
  80.0269 C5H4O- 1 80.0268 1.41
  90.0349 C6H4N- 1 90.0349 0.22
  92.0143 C5H2NO- 1 92.0142 1.64
  105.022 C6H3NO- 1 105.022 -0.05
  107.0377 C6H5NO- 1 107.0377 0.2
  108.0218 C6H4O2- 1 108.0217 1.56
  115.0553 C9H7- 1 115.0553 0.02
  122.0248 C6H4NO2- 1 122.0248 0.68
  123.0325 C6H5NO2- 1 123.0326 -0.78
  130.0424 C9H6O- 1 130.0424 -0.04
  133.017 C7H3NO2- 1 133.0169 0.37
  134.0248 C7H4NO2- 1 134.0248 0.51
  137.0357 C6H5N2O2- 1 137.0357 0.27
  138.0197 C6H4NO3- 1 138.0197 -0.1
  141.0348 C10H5O- 1 141.0346 1.23
  142.0423 C10H6O- 1 142.0424 -0.47
  143.0502 C10H7O- 1 143.0502 -0.12
  149.0118 C7H3NO3- 1 149.0118 -0.46
  158.0374 C10H6O2- 1 158.0373 0.29
  159.0452 C10H7O2- 1 159.0452 0.31
  163.015 C7H3N2O3- 1 163.0149 0.24
  168.0455 C11H6NO- 1 168.0455 -0.12
  183.0451 C12H7O2- 1 183.0452 -0.1
  206.0613 C14H8NO- 2 206.0611 0.64
  206.0728 C15H10O- 1 206.0737 -4.41
  216.0819 C16H10N- 1 216.0819 0.32
  218.0617 C15H8NO- 2 218.0611 2.41
  231.069 C16H9NO- 2 231.069 -0.05
  232.0767 C16H10NO- 1 232.0768 -0.18
  233.0608 C16H9O2- 1 233.0608 -0.14
  234.0688 C16H10O2- 1 234.0686 0.78
  248.0717 C16H10NO2- 1 248.0717 0.09
  249.0797 C16H11NO2- 1 249.0795 0.53
  258.0555 C17H8NO2- 1 258.0561 -1.98
  259.0639 C17H9NO2- 1 259.0639 0.22
  260.0717 C17H10NO2- 1 260.0717 -0.07
  261.0668 C16H9N2O2- 1 261.067 -0.69
  261.0796 C17H11NO2- 1 261.0795 0.35
  264.0666 C16H10NO3- 1 264.0666 -0.01
  276.0668 C17H10NO3- 1 276.0666 0.52
  277.075 C17H11NO3- 1 277.0744 2.01
  279.0773 C16H11N2O3- 1 279.0775 -0.6
  289.062 C17H9N2O3- 1 289.0619 0.33
  293.0695 C17H11NO4- 1 293.0694 0.58
  307.0725 C17H11N2O4- 1 307.0724 0.17
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  65.9985 117890.9 4
  80.0269 31757.9 1
  90.0349 180279.9 7
  92.0143 30572.7 1
  105.022 97756.3 3
  107.0377 724252.8 29
  108.0218 33529.1 1
  115.0553 298921.9 12
  122.0248 62679.1 2
  123.0325 63549.6 2
  130.0424 80754.3 3
  133.017 308895.7 12
  134.0248 674836.9 27
  137.0357 10053490 408
  138.0197 754963.2 30
  141.0348 67563.5 2
  142.0423 95712 3
  143.0502 24586746 999
  149.0118 25240.1 1
  158.0374 42592.2 1
  159.0452 153796.5 6
  163.015 784191.1 31
  168.0455 943847.6 38
  183.0451 41433.3 1
  206.0613 120633.8 4
  206.0728 25239.6 1
  216.0819 34255.8 1
  218.0617 30204.1 1
  231.069 197213.3 8
  232.0767 203207.7 8
  233.0608 441087.8 17
  234.0688 130999.4 5
  248.0717 676066 27
  249.0797 455916.4 18
  258.0555 79913.5 3
  259.0639 73612.3 2
  260.0717 507820.5 20
  261.0668 54998.1 2
  261.0796 878825.2 35
  264.0666 272038.4 11
  276.0668 482135.6 19
  277.075 47492.9 1
  279.0773 35223.1 1
  289.062 328080.3 13
  293.0695 2175453.5 88
  307.0725 10118411 411
//