ACCESSION: MSBNK-Eawag-EQ01108302
RECORD_TITLE: 4-Nitro-1,2-phenylenediamine; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-0udr-0900000000-03c7bae8354f6e26806d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0602 C6H7N2+ 1 107.0604 -1.53
  108.0681 C6H8N2+ 1 108.0682 -0.6
  137.0583 C6H7N3O+ 1 137.0584 -0.77
  154.061 C6H8N3O2+ 1 154.0611 -0.56
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  107.0602 491851.3 10
  108.0681 22099652 484
  137.0583 30275086 663
  154.061 45578600 999
//
