ACCESSION: MSBNK-BAFG-CSL23111016823
RECORD_TITLE: 4-Hydroxydiphenylamine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-001i-9100000000-5fd0c3df427c65a2f195
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  37.0068 1.9 19
  38.0142 2 20
  39.0224 10.9 109
  42.033 1.5 15
  44.0125 1.4 14
  50.014 1.3 13
  51.0223 4.1 41
  52.0174 1.1 11
  53.0378 21.7 217
  54.033 4.1 41
  55.0171 1.3 13
  63.022 3.3 33
  64.03 1.3 13
  65.0379 11.3 113
  66.0454 7.7 77
  77.037 1.2 12
  78.0331 1.8 18
  80.0488 99.6 999
  81.0322 5.6 56
  81.0558 2.8 28
  82.0401 2.6 26
  89.0369 1.4 14
  92.0483 3.3 33
  93.056 4.7 47
  108.0435 10.7 107
  109.0515 8.7 87
  115.0524 1.8 18
  139.0528 2.1 21
//
