ACCESSION: MSBNK-LCSB-LU039455
RECORD_TITLE: 4-Nitroanthranilic acid; 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 394
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3808
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3805
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Nitroanthranilic acid
CH$NAME: 2-amino-4-nitrobenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆N₂O₄
CH$EXACT_MASS: 182.0328
CH$SMILES: NC1=C(C=CC(=C1)[N+]([O-])=O)C(O)=O
CH$IUPAC: InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)
CH$LINK: CAS 619-17-0
CH$LINK: CHEBI 75335
CH$LINK: PUBCHEM CID:12076
CH$LINK: INCHIKEY UEALKTCRMBVTFN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11579

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

MS$FOCUSED_ION: BASE_PEAK 307.0282
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0255
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12402498.06445
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$SPLASH: splash10-0a4i-2900000000-1b7e56f69fc36153259e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0428 C5H5N- 1 79.0427 0.85
  80.0268 C5H4O- 1 80.0268 0.33
  90.035 C6H4N- 1 90.0349 0.32
  92.9938 HN2O4- 1 92.9942 -3.98
  106.0299 C6H4NO- 1 106.0298 0.75
  107.0377 C6H5NO- 1 107.0377 0.34
  124.0165 C6H4O3- 1 124.0166 -0.68
  137.0357 C6H5N2O2- 1 137.0357 0.17
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.0428 1509 4
  80.0268 94179.8 255
  90.035 18439.8 50
  92.9938 2550.1 6
  106.0299 5043.4 13
  107.0377 368364 999
  124.0165 11689.6 31
  137.0357 76831.3 208
//