ACCESSION: MSBNK-BAFG-CSL23111016443
RECORD_TITLE: 3-Dimethylaminophenol; LC-ESI-QTOF; MS2; 120 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$NAME: 3-Dimethylaminophenol
CH$COMPOUND_CLASS:
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-000i-9000000000-2d2767524e617ad8d9de
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  35.9985 11.1 230
  37.0066 48.2 999
  38.0034 2.9 60
  38.0142 29 601
  39.0109 0.6 12
  39.0221 17.8 368
  40.0172 0.7 14
  44.0484 1.4 29
  49.0063 8.4 174
  50.0142 13.1 271
  51.0097 0.7 14
  51.0219 2.3 47
  52.017 1 20
  53.0009 3.2 66
  59.9977 1.3 26
  61.006 6.9 143
  62.0138 5.5 113
  63.0217 1.8 37
  73.0059 2.7 55
  74.0137 4.2 87
//