ACCESSION: MSBNK-BAFG-CSL23111016813
RECORD_TITLE: 4-Hydroxydiphenylamine; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 4-Hydroxydiphenylamine
CH$COMPOUND_CLASS: Pesticide
CH$FORMULA: C12H11NO
CH$EXACT_MASS: 185.0841
CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O
CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H
CH$LINK: CAS 122-37-2
CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.034 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 186.0914
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0f79-9000000000-d13ed61abfbb71d4298d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  35.9989 1.3 149
  37.0067 7.9 907
  38.0016 0.9 103
  38.0145 5.2 597
  39.0223 8.7 999
  40.0177 0.6 68
  41.0254 1 114
  42.0331 0.5 57
  44.0123 0.6 68
  49.0062 2.3 264
  50.0142 7.9 907
  51.0087 0.4 45
  51.0219 3.6 413
  52.017 2.1 241
  53.0018 0.5 57
  53.0374 1.7 195
  54.0332 1 114
  61.0063 1.8 206
  62.0145 2.4 275
  63.0219 1.4 160
  65.0249 0.4 45
  65.0387 0.4 45
  73.0065 0.6 68
  74.0141 1.1 126
  80.0482 0.6 68
//
