ACCESSION: MSBNK-Eawag-EQ01108305
RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-1900000000-2e4223b98d63f375a751
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0338 C2H4N+ 1 42.0338 -1.23
  56.0494 C3H6N+ 1 56.0495 -0.97
  68.0494 C4H6N+ 1 68.0495 -1.17
  70.0287 C3H4NO+ 1 70.0287 -1.04
  80.0495 C5H6N+ 1 80.0495 -0.05
  94.0287 C5H4NO+ 1 94.0287 -0.59
  95.0127 C5H3O2+ 1 95.0128 -0.18
  107.0603 C6H7N2+ 1 107.0604 -0.46
  108.0682 C6H8N2+ 1 108.0682 -0.24
  110.0475 C5H6N2O+ 1 110.0475 0.46
  137.0583 C6H7N3O+ 1 137.0584 -0.33
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  42.0338 302793.1 15
  56.0494 728468.3 36
  68.0494 279720.7 13
  70.0287 449552.5 22
  80.0495 4479426 223
  94.0287 477402.9 23
  95.0127 274209.1 13
  107.0603 19991562 999
  108.0682 7731290.5 386
  110.0475 424522.2 21
  137.0583 13660030 682
//
