ACCESSION: MSBNK-UFZ-WANA2625237762PH
RECORD_TITLE: 2-Nitroaniline; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0006-9200000000-6695aff51c08d4bebda7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.95
  65.0384 C5H5+ 1 65.0386 -2.79
  66.0338 C4H4N+ 1 66.0338 -1.03
  76.0181 C5H2N+ 1 76.0182 -0.61
  78.0339 C5H4N+ 1 78.0338 0.63
  80.0132 C4H2NO+ 1 80.0131 1.24
  91.0418 C6H5N+ 1 91.0417 1.39
  92.0496 C6H6N+ 1 92.0495 1.45
  103.0291 C6H3N2+ 1 103.0291 0.5
  104.0373 C6H4N2+ 1 104.0369 3.79
  121.0399 C6H5N2O+ 1 121.0396 2.25
  122.0476 C6H6N2O+ 1 122.0475 1.23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  51.0228 3119.9 83
  65.0384 2435.6 65
  66.0338 1623.6 43
  76.0181 2745.1 73
  78.0339 4386.9 117
  80.0132 7456.1 200
  91.0418 37189.1 999
  92.0496 24492 657
  103.0291 5344.7 143
  104.0373 1919.9 51
  121.0399 6136 164
  122.0476 13913.4 373
//