ACCESSION: MSBNK-LCSB-LU075656
RECORD_TITLE: 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 89763374.94141
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$SPLASH: splash10-00kf-0900000000-77892e67625af021e07f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0194 C4H2N- 1 64.0193 1.28
  65.9985 C3NO- 1 65.9985 0.1
  80.0268 C5H4O- 1 80.0268 0.26
  90.035 C6H4N- 1 90.0349 0.47
  91.019 C6H3O- 1 91.0189 0.53
  91.0428 C6H5N- 1 91.0427 0.97
  105.0221 C6H3NO- 1 105.022 0.68
  106.0299 C6H4NO- 1 106.0298 0.47
  107.0377 C6H5NO- 1 107.0377 0.35
  108.0217 C6H4O2- 1 108.0217 0.29
  113.0397 C9H5- 1 113.0397 0.57
  114.0475 C9H6- 1 114.0475 0.06
  115.0553 C9H7- 1 115.0553 0.02
  117.0346 C8H5O- 1 117.0346 0.08
  118.03 C7H4NO- 1 118.0298 1.04
  125.0397 C10H5- 1 125.0397 -0.15
  130.0425 C9H6O- 1 130.0424 0.55
  131.0505 C9H7O- 1 131.0502 2.09
  133.0167 C7H3NO2- 1 133.0169 -1.46
  134.0248 C7H4NO2- 1 134.0248 0.28
  137.0357 C6H5N2O2- 1 137.0357 0.16
  138.0197 C6H4NO3- 1 138.0197 0.01
  141.0346 C10H5O- 1 141.0346 0.15
  142.0423 C10H6O- 1 142.0424 -0.47
  143.0503 C10H7O- 1 143.0502 0.1
  145.0293 C9H5O2- 1 145.0295 -1.06
  165.0709 C13H9- 1 165.071 -0.41
  168.0456 C11H6NO- 1 168.0455 0.7
  220.0766 C15H10NO- 1 220.0768 -0.99
  231.0692 C16H9NO- 2 231.069 0.94
  232.0768 C16H10NO- 1 232.0768 0.02
  233.061 C16H9O2- 1 233.0608 0.71
  247.0637 C16H9NO2- 1 247.0639 -0.53
  248.072 C16H10NO2- 1 248.0717 1.32
  258.0564 C17H8NO2- 1 258.0561 1.21
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  64.0194 12169.8 1
  65.9985 53416.5 5
  80.0268 326717.2 31
  90.035 2014374.6 191
  91.019 91066.1 8
  91.0428 35573.3 3
  105.0221 67654.2 6
  106.0299 20499.6 1
  107.0377 1792240.1 170
  108.0217 35818.7 3
  113.0397 43395.8 4
  114.0475 28097.9 2
  115.0553 8476764 805
  117.0346 63678.7 6
  118.03 41862.9 3
  125.0397 36709.4 3
  130.0425 77986.5 7
  131.0505 21711.5 2
  133.0167 56726.5 5
  134.0248 325133 30
  137.0357 982603.2 93
  138.0197 41147.7 3
  141.0346 57163.3 5
  142.0423 23636 2
  143.0503 10519068 999
  145.0293 36031.4 3
  165.0709 18480.4 1
  168.0456 123396.3 11
  220.0766 33426.4 3
  231.0692 25923.3 2
  232.0768 88190.7 8
  233.061 126969.9 12
  247.0637 62551.3 5
  248.072 31580.7 2
  258.0564 23969.9 2
//