ACCESSION: MSBNK-BAFG-CSL23111016437
RECORD_TITLE: 3-Dimethylaminophenol; LC-ESI-QTOF; MS2; 80 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$NAME: 3-Dimethylaminophenol
CH$FORMULA: C8H11NO
CH$EXACT_MASS: 137.0841
CH$SMILES: CN(C)C1=CC(=CC=C1)O
CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3
CH$LINK: CAS 99-07-0
CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N
AC$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 80
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$CHROMATOGRAPHY: RETENTION_TIME 4.073 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 138.0914
MS$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$SPLASH: splash10-000i-9000000000-124e197dc3fd2f221d57
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  35.9987 9.5 58
  37.0066 52.7 327
  38.0144 45.1 280
  39.0224 160.9 999
  40.0297 2.2 13
  44.0488 4.2 26
  49.006 1.8 11
  50.0142 10.3 63
  51.0221 17.2 106
  53.0012 6.1 37
  53.0374 3.9 24
  55.0168 2.3 14
  62.0142 4.3 26
  63.0219 5.8 36
  65.0374 25.7 159
  66.0451 5.4 33
  74.0139 6.2 38
  77.0375 2.9 18
  94.0399 4 24
//
