ACCESSION: MSBNK-BAFG-CSL23111016452
RECORD_TITLE: 3-Dimethylaminophenol; LC-ESI-QTOF; MS2; 100 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 100
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$SPLASH: splash10-000i-9000000000-025853745dda3022a141
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  35.9987 10.3 150
  37.0066 60.2 880
  38.0032 1.6 23
  38.0143 47.5 694
  39.0223 68.3 999
  40.0174 1.3 19
  44.0484 2.7 39
  49.0062 4.9 71
  50.0141 17.5 255
  51.0219 8.6 125
  52.0171 1.5 21
  53.0013 5.8 84
  61.0058 4 58
  62.0141 8.1 118
  63.0216 4.2 61
  65.0377 3 43
  66.0092 0.8 11
  73.0059 2.7 39
  74.0138 7 102
//
