ACCESSION: MSBNK-LCSB-LU054802
RECORD_TITLE: 2-(N-Ethyl-m-toluidino)ethanol; LC-ESI-QFT; MS2; CE: 30; 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 548
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5367
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5365
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-(N-Ethyl-m-toluidino)ethanol
CH$NAME: 2-(N-ethyl-3-methylanilino)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₇NO
CH$EXACT_MASS: 179.1310
CH$SMILES: CCN(CCO)C1=CC(C)=CC=C1
CH$IUPAC: InChI=1S/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3
CH$LINK: CAS 91-88-3
CH$LINK: PUBCHEM CID:7067
CH$LINK: INCHIKEY KRNUKKZDGDAWBF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6800

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10.199 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 180.1383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30182970.75
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$SPLASH: splash10-001i-0900000000-97819273e600e8b5139e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0729 C7H9N+ 1 107.073 -0.12
  108.0807 C7H10N+ 1 108.0808 -0.93
  119.0728 C8H9N+ 1 119.073 -1.01
  120.0806 C8H10N+ 1 120.0808 -1.09
  132.0808 C9H10N+ 1 132.0808 0.52
  133.0886 C9H11N+ 1 133.0886 -0.27
  134.0963 C9H12N+ 1 134.0964 -0.7
  135.1041 C9H13N+ 1 135.1043 -0.78
  136.112 C9H14N+ 1 136.1121 -0.42
  147.1042 C10H13N+ 1 147.1043 -0.51
  151.0991 C9H13NO+ 1 151.0992 -0.47
  152.1069 C9H14NO+ 1 152.107 -0.54
  160.112 C11H14N+ 1 160.1121 -0.61
  162.1276 C11H16N+ 1 162.1277 -0.66
  180.1381 C11H18NO+ 1 180.1383 -0.94
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  107.0729 23586.2 1
  108.0807 104806.9 6
  119.0728 22532.6 1
  120.0806 529428.6 30
  132.0808 47951.1 2
  133.0886 139725.4 8
  134.0963 757062.1 43
  135.1041 1311841.1 75
  136.112 965515.6 55
  147.1042 308144.9 17
  151.0991 930932.6 53
  152.1069 1161197.2 66
  160.112 70948.8 4
  162.1276 2450494.8 140
  180.1381 17437052 999
//