ACCESSION: MSBNK-LCSB-LU073905
RECORD_TITLE: 3-Dimethylaminophenol; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
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 1959
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1957
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 3852464.9375
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$SPLASH: splash10-00di-0900000000-5f84f0dfcea983dfe9a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.18
  78.0464 C6H6+ 1 78.0464 -0.55
  79.0543 C6H7+ 1 79.0542 0.68
  80.0494 C5H6N+ 1 80.0495 -0.44
  86.0036 C6N+ 1 86.0025 12.17
  94.0414 C6H6O+ 1 94.0413 0.46
  94.0652 C6H8N+ 1 94.0651 1.29
  95.0491 C6H7O+ 1 95.0491 -0.64
  95.0728 C6H9N+ 1 95.073 -1.1
  106.0652 C7H8N+ 1 106.0651 0.49
  107.0492 C7H7O+ 1 107.0491 0.23
  108.0447 C6H6NO+ 1 108.0444 2.55
  110.0964 C7H12N+ 1 110.0964 0.09
  120.0807 C8H10N+ 1 120.0808 -0.3
  122.0601 C7H8NO+ 1 122.06 0.61
  123.0678 C7H9NO+ 1 123.0679 -0.23
  136.0757 C8H10NO+ 1 136.0757 0.3
  138.0914 C8H12NO+ 1 138.0913 0.34
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0386 5445.7 2
  78.0464 2193 1
  79.0543 3640.8 1
  80.0494 3304.5 1
  86.0036 12222.1 6
  94.0414 31755.2 16
  94.0652 4017.3 2
  95.0491 8563.9 4
  95.0728 4877.4 2
  106.0652 21197.3 10
  107.0492 8320.3 4
  108.0447 3704.3 1
  110.0964 2440.3 1
  120.0807 3367.9 1
  122.0601 859112.3 434
  123.0678 1973322.1 999
  136.0757 6354.6 3
  138.0914 84150.7 42
//