ACCESSION: MSBNK-BAFG-CSL23111016822
RECORD_TITLE: 4-Hydroxydiphenylamine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0uei-9000000000-ef7ee3a2d3ad87c6a3e3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  35.9992 0.6 26
  37.0067 3.1 137
  38.0017 0.5 22
  38.0145 3.3 146
  39.0222 13.7 608
  40.0177 0.5 22
  40.0297 0.6 26
  41.0251 0.9 39
  42.0332 1.5 66
  44.0122 1.2 53
  49.0065 0.6 26
  50.0141 3.6 159
  51.0222 5.5 244
  52.0176 1.3 57
  53.001 0.5 22
  53.0377 15.5 688
  54.0329 3.6 159
  55.0163 0.6 26
  61.0048 0.4 17
  62.0142 1.5 66
  63.0218 3.7 164
  64.0301 0.7 31
  65.0245 0.9 39
  65.0376 4.8 213
  66.0323 0.5 22
  66.0449 1.7 75
  68.0122 0.7 31
  74.0143 0.7 31
  77.0374 0.9 39
  78.0325 1.2 53
  80.0482 22.5 999
  81.0317 1.9 84
  89.037 0.4 17
  92.0491 1.5 66
  93.0565 0.9 39
  108.0434 1.2 53
  109.049 0.5 22
  113.0387 0.4 17
  139.0503 0.4 17
//
