ACCESSION: MSBNK-BAFG-CSL23111016439
RECORD_TITLE: 3-Dimethylaminophenol; 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$NAME: 3-Dimethylaminophenol
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 4.073 min
AC$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$SPLASH: splash10-014r-9000000000-3f338cf1409327c67eb7
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  35.9987 3.8 19
  37.0065 23.2 120
  38.0143 22.1 114
  39.0224 167 864
  40.0297 3.6 18
  44.0482 2.8 14
  50.014 3.7 19
  51.022 16.9 87
  53.001 2.3 11
  53.0375 14.2 73
  55.0166 4.9 25
  63.0218 2.7 13
  65.0378 192.9 999
  66.0452 27.8 143
  67.0535 3.8 19
  68.0119 2.5 12
  77.0374 24.9 128
  80.0481 2.9 15
  81.032 10.7 55
  93.0322 21.2 109
  94.0403 89.1 461
  95.0478 7 36
  121.0384 3.5 18
  122.0587 34.2 177
//
