ACCESSION: MSBNK-LCSB-LU075652
RECORD_TITLE: 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide; 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 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 4760
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4755
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 91803484.10254
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$SPLASH: splash10-0a4i-0109000000-505b21d3895d9dc94178
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0246 C7H4NO2- 1 134.0248 -1.08
  137.0356 C6H5N2O2- 1 137.0357 -0.17
  138.0196 C6H4NO3- 1 138.0197 -0.32
  143.0502 C10H7O- 1 143.0502 -0.22
  159.0453 C10H7O2- 1 159.0452 1.07
  163.015 C7H3N2O3- 1 163.0149 0.33
  168.0455 C11H6NO- 1 168.0455 -0.03
  248.0716 C16H10NO2- 1 248.0717 -0.34
  249.0797 C16H11NO2- 1 249.0795 0.59
  260.0716 C17H10NO2- 1 260.0717 -0.31
  261.0794 C17H11NO2- 1 261.0795 -0.59
  264.0669 C16H10NO3- 1 264.0666 1.15
  276.0666 C17H10NO3- 1 276.0666 0.07
  289.0618 C17H9N2O3- 1 289.0619 -0.1
  293.0695 C17H11NO4- 1 293.0694 0.58
  306.0654 C17H10N2O4- 1 306.0646 2.6
  307.0724 C17H11N2O4- 1 307.0724 -0.23
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  134.0246 81941.4 1
  137.0356 1731417.6 37
  138.0196 328771.6 7
  143.0502 5242701.5 112
  159.0453 64432.6 1
  163.015 333516.4 7
  168.0455 503300.9 10
  248.0716 175080.9 3
  249.0797 309193.5 6
  260.0716 134680.5 2
  261.0794 256043.5 5
  264.0669 128137.6 2
  276.0666 194472.5 4
  289.0618 187799.7 4
  293.0695 439554.2 9
  306.0654 58001.3 1
  307.0724 46528296 999
//