ACCESSION: MSBNK-UFZ-WANA262513D9F1PH
RECORD_TITLE: 2-Nitroaniline; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2-Nitroaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆N₂O₂
CH$EXACT_MASS: 138.042927432
CH$SMILES: NC1=C(C=CC=C1)[N+]([O-])=O
CH$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
CH$LINK: COMPTOX DTXSID1025726

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.665 min

MS$FOCUSED_ION: BASE_PEAK 225.1137
MS$FOCUSED_ION: PRECURSOR_M/Z 139.0502
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 183978.14
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 3.11.2

PK$SPLASH: splash10-00dl-5900000000-f8c04e25311026c1dbf1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0339 C5H4N+ 1 78.0338 1.45
  80.0131 C4H2NO+ 1 80.0131 0.61
  91.0418 C6H5N+ 1 91.0417 1.57
  92.0498 C6H6N+ 1 92.0495 3.78
  103.0292 C6H3N2+ 1 103.0291 1.41
  121.0398 C6H5N2O+ 1 121.0396 1.56
  122.0476 C6H6N2O+ 1 122.0475 0.98
  139.0504 C6H7N2O2+ 1 139.0502 1.59
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  78.0339 3332.4 65
  80.0131 6323 124
  91.0418 42833 841
  92.0498 1833.2 36
  103.0292 6137.1 120
  121.0398 50859.1 999
  122.0476 20722.7 407
  139.0504 12903 253
//