ACCESSION: MSBNK-LCSB-LU054804
RECORD_TITLE: 2-(N-Ethyl-m-toluidino)ethanol; LC-ESI-QFT; MS2; CE: 60; 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 5342
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5340
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 29122419.375
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$SPLASH: splash10-00di-0900000000-6019f26d66d979efeb53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.4
  92.0622 C7H8+ 1 92.0621 1.11
  93.0574 C6H7N+ 1 93.0573 0.83
  93.0699 C7H9+ 1 93.0699 0.39
  105.0698 C8H9+ 1 105.0699 -0.3
  106.0651 C7H8N+ 1 106.0651 -0.02
  107.073 C7H9N+ 1 107.073 0.16
  108.0808 C7H10N+ 1 108.0808 0.06
  109.0651 C7H9O+ 1 109.0648 2.8
  110.0601 C6H8NO+ 1 110.06 0.76
  115.0542 C9H7+ 1 115.0542 -0.35
  117.0572 C8H7N+ 1 117.0573 -0.96
  117.07 C9H9+ 1 117.0699 0.64
  118.0652 C8H8N+ 1 118.0651 0.44
  119.0731 C8H9N+ 1 119.073 1.11
  120.0808 C8H10N+ 1 120.0808 0.05
  121.0885 C8H11N+ 1 121.0886 -0.86
  131.0729 C9H9N+ 1 131.073 -0.55
  132.0808 C9H10N+ 1 132.0808 0.52
  133.0887 C9H11N+ 1 133.0886 0.42
  134.0964 C9H12N+ 1 134.0964 0.1
  135.1042 C9H13N+ 1 135.1043 -0.22
  136.1121 C9H14N+ 1 136.1121 -0.08
  138.0915 C8H12NO+ 1 138.0913 1.12
  146.0967 C10H12N+ 1 146.0964 1.86
  147.1042 C10H13N+ 1 147.1043 -0.1
  150.0914 C9H12NO+ 1 150.0913 0.73
  151.0992 C9H13NO+ 1 151.0992 0.34
  152.107 C9H14NO+ 1 152.107 -0.04
  160.1121 C11H14N+ 1 160.1121 0.15
  162.1277 C11H16N+ 1 162.1277 0
  180.1383 C11H18NO+ 1 180.1383 0.08
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  91.0542 168272.2 17
  92.0622 29907.9 3
  93.0574 54425.5 5
  93.0699 125152.8 12
  105.0698 50276.4 5
  106.0651 183948.6 18
  107.073 533037.9 54
  108.0808 659672.3 66
  109.0651 13848.5 1
  110.0601 48457.5 4
  115.0542 34045.6 3
  117.0572 21691.3 2
  117.07 96290.4 9
  118.0652 197583.2 20
  119.0731 692653.4 70
  120.0808 9846450 999
  121.0885 261227.1 26
  131.0729 15072.9 1
  132.0808 932645.9 94
  133.0887 458888.9 46
  134.0964 3613256 366
  135.1042 2816090 285
  136.1121 1094912.1 111
  138.0915 12570.5 1
  146.0967 27183.5 2
  147.1042 479708.9 48
  150.0914 12130.1 1
  151.0992 670433.4 68
  152.107 440766.5 44
  160.1121 132709.4 13
  162.1277 1174460.1 119
  180.1383 634283.1 64
//