ACCESSION: MSBNK-LCSB-LU073901
RECORD_TITLE: 3-Dimethylaminophenol; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 739
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1953
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1951

CH$NAME: 3-Dimethylaminophenol
CH$NAME: 3-(dimethylamino)phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁NO
CH$EXACT_MASS: 137.0841
CH$SMILES: CN(C)C1=CC=CC(O)=C1
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$LINK: PUBCHEM CID:7421
CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7143

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.789 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5738691.0625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0079-0900000000-73d7348e0a61c79d0875
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0492 C7H7O+ 1 107.0491 0.37
  120.0808 C8H10N+ 1 120.0808 0.14
  122.0601 C7H8NO+ 1 122.06 0.23
  123.0679 C7H9NO+ 1 123.0679 0.21
  136.0757 C8H10NO+ 1 136.0757 0.19
  138.0914 C8H12NO+ 1 138.0913 0.45
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  107.0492 8998.6 4
  120.0808 2521.7 1
  122.0601 18533.5 9
  123.0679 1237645.4 616
  136.0757 3524.1 1
  138.0914 2006463.2 999
//