ACCESSION: MSBNK-Eawag-EQ01108306
RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11083
CH$NAME: 4-Nitro-1,2-phenylenediamine
CH$NAME: 4-Nitro-o-phenylenediamine
CH$NAME: 4-nitrobenzene-1,2-diamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H7N3O2
CH$EXACT_MASS: 153.0538265
CH$SMILES: NC1=C(N)C=C(C=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2
CH$LINK: CAS 99-56-9
CH$LINK: CHEBI 67116
CH$LINK: KEGG C19384
CH$LINK: PUBCHEM CID:5111791
CH$LINK: INCHIKEY RAUWPNXIALNKQM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4286892
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-178
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.575 min
MS$FOCUSED_ION: BASE_PEAK 154.061
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0611
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0a4i-4900000000-523c949b639d0cbb2891
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0339 C2H4N+ 1 42.0338 0.67
  53.0386 C4H5+ 1 53.0386 0.63
  56.0495 C3H6N+ 1 56.0495 0.39
  63.023 C5H3+ 1 63.0229 0.54
  70.0287 C3H4NO+ 1 70.0287 -0.28
  80.0495 C5H6N+ 1 80.0495 0.15
  81.0574 C5H7N+ 1 81.0573 0.86
  90.0339 C6H4N+ 1 90.0338 0.74
  94.0286 C5H4NO+ 1 94.0287 -1.65
  107.0604 C6H7N2+ 1 107.0604 -0.11
  108.0443 C6H6NO+ 1 108.0444 -0.47
  108.0682 C6H8N2+ 1 108.0682 0.04
  110.0475 C5H6N2O+ 1 110.0475 0.39
  111.0553 C5H7N2O+ 1 111.0553 0.24
  137.0584 C6H7N3O+ 1 137.0584 0.12
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  42.0339 353478.7 13
  53.0386 717760.5 26
  56.0495 646849.2 23
  63.023 504739.9 18
  70.0287 385879.6 14
  80.0495 14580015 539
  81.0574 770983.9 28
  90.0339 988898.6 36
  94.0286 496912.1 18
  107.0604 27021702 999
  108.0443 955252.9 35
  108.0682 5917106.5 218
  110.0475 364677.2 13
  111.0553 330806.3 12
  137.0584 5073726 187
//
