ACCESSION: MSBNK-Eawag-EQ01108309
RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-0w30-9000000000-03834a6a2db8e17e9165
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.16
  53.0386 C4H5+ 1 53.0386 -0.09
  54.0339 C3H4N+ 1 54.0338 0.98
  63.0229 C5H3+ 1 63.0229 -0.07
  64.0181 C4H2N+ 1 64.0182 -0.69
  67.0417 C4H5N+ 1 67.0417 1.39
  80.0495 C5H6N+ 1 80.0495 0.15
  90.0338 C6H4N+ 1 90.0338 -0.27
  92.037 C5H4N2+ 1 92.0369 1.59
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  51.0229 546420.4 51
  53.0386 10636190 999
  54.0339 963423.8 90
  63.0229 8768369 823
  64.0181 1264740.2 118
  67.0417 266079.8 24
  80.0495 8544336 802
  90.0338 951935.7 89
  92.037 262805.2 24
//
