ACCESSION: MSBNK-UFZ-WANA2625213166PH
RECORD_TITLE: 2-Nitroaniline; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 5.799 min

MS$FOCUSED_ION: BASE_PEAK 184.0872
MS$FOCUSED_ION: PRECURSOR_M/Z 139.0502
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 187349.42
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$SPLASH: splash10-006x-9500000000-c7ffdd97027763f2bad6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -3.02
  66.0338 C4H4N+ 1 66.0338 -0.1
  76.0181 C5H2N+ 1 76.0182 -1.61
  78.0339 C5H4N+ 1 78.0338 0.83
  80.0132 C4H2NO+ 1 80.0131 1.24
  91.0418 C6H5N+ 1 91.0417 1.89
  92.0496 C6H6N+ 1 92.0495 1.53
  103.0293 C6H3N2+ 1 103.0291 1.9
  104.0371 C6H4N2+ 1 104.0369 2.1
  121.0398 C6H5N2O+ 1 121.0396 1.56
  122.0477 C6H6N2O+ 1 122.0475 1.98
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.0228 2087.4 46
  66.0338 1616.4 36
  76.0181 2237.9 50
  78.0339 4144.1 93
  80.0132 8752.1 196
  91.0418 44503.6 999
  92.0496 14442.7 324
  103.0293 6068.9 136
  104.0371 1505.6 33
  121.0398 13237.2 297
  122.0477 22825.4 512
//