MassBank Record: MSBNK-BAFG-CSL23111016821
ACCESSION: MSBNK-BAFG-CSL23111016821
RECORD_TITLE: 4-Hydroxydiphenylamine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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-9200000000-53a68fb2ef302f1a4e16
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
39.0222 7.5 50
51.0222 2.6 17
53.0377 15 101
54.0334 4.2 28
63.0219 2 13
65.0374 13.3 90
66.0452 9.7 65
80.0489 147 999
81.0327 12.8 86
81.0557 7.7 52
82.0402 5.4 36
92.0484 3.7 25
93.056 12.3 83
108.0431 21.6 146
109.0513 43.5 295
115.0526 4.7 31
139.0532 1.8 12
//