ACCESSION: MSBNK-Eawag-EQ01108308
RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-0f89-9000000000-81c971a7eb273f931ccb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.78
  53.0386 C4H5+ 1 53.0386 -0.31
  54.0339 C3H4N+ 1 54.0338 0.7
  63.0229 C5H3+ 1 63.0229 -0.07
  64.0181 C4H2N+ 1 64.0182 -1.64
  67.0417 C4H5N+ 1 67.0417 0.48
  80.0495 C5H6N+ 1 80.0495 -0.14
  81.0574 C5H7N+ 1 81.0573 0.67
  90.0338 C6H4N+ 1 90.0338 -0.1
  92.0369 C5H4N2+ 1 92.0369 0.1
  96.0442 C5H6NO+ 1 96.0444 -1.88
  107.0604 C6H7N2+ 1 107.0604 0.18
  108.0444 C6H6NO+ 1 108.0444 -0.12
  108.0682 C6H8N2+ 1 108.0682 -0.32
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.023 150527.5 11
  53.0386 7444093.5 563
  54.0339 275250.2 20
  63.0229 6215504.5 470
  64.0181 355915.8 26
  67.0417 315559 23
  80.0495 13193484 999
  81.0574 261415.2 19
  90.0338 1737147.9 131
  92.0369 377209.1 28
  96.0442 180228.2 13
  107.0604 1323362.2 100
  108.0444 906300.2 68
  108.0682 219345.6 16
//
