MassBank Record: LU080655

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2-Nitroaniline; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU080655
RECORD_TITLE: 2-Nitroaniline; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 806
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 3818
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3817

CH$NAME: 2-Nitroaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H6N2O2
CH$EXACT_MASS: 138.0429
CH$SMILES: NC1=CC=CC=C1[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2
CH$LINK: CAS 88-74-4
CH$LINK: PUBCHEM CID:6946
CH$LINK: INCHIKEY DPJCXCZTLWNFOH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13853943

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

MS$FOCUSED_ION: BASE_PEAK 137.0245
MS$FOCUSED_ION: PRECURSOR_M/Z 137.0357
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15447569.49609
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$SPLASH: splash10-0006-9000000000-ae6fe79d032357e564c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0397 C5H5- 1 65.0397 0.37
  67.019 C4H3O- 1 67.0189 1.05
  75.0241 C6H3- 1 75.024 1.33
  80.0267 C5H4O- 1 80.0268 -0.91
  93.0346 C6H5O- 1 93.0346 0.34
  107.0377 C6H5NO- 1 107.0377 -0.09
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.0397 314608.5 75
  67.019 6085.4 1
  75.0241 18633.5 4
  80.0267 5593.3 1
  93.0346 4136606.2 999
  107.0377 13442.8 3
//