ACCESSION: MSBNK-LCSB-LU054805
RECORD_TITLE: 2-(N-Ethyl-m-toluidino)ethanol; 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 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 5341
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5339
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 28591619.75
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$SPLASH: splash10-00di-0900000000-67f7e441b3fa5bf1e9bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.01
  79.0542 C6H7+ 1 79.0542 -0.79
  91.0543 C7H7+ 1 91.0542 0.27
  92.0621 C7H8+ 1 92.0621 0.53
  93.0573 C6H7N+ 1 93.0573 0.33
  93.0699 C7H9+ 1 93.0699 0.3
  94.0652 C6H8N+ 1 94.0651 0.84
  95.0491 C6H7O+ 1 95.0491 -0.62
  104.0496 C7H6N+ 1 104.0495 1.01
  105.0698 C8H9+ 1 105.0699 -0.3
  106.0652 C7H8N+ 1 106.0651 0.42
  107.073 C7H9N+ 1 107.073 0.23
  108.0808 C7H10N+ 1 108.0808 0.13
  109.0648 C7H9O+ 1 109.0648 0.49
  110.0601 C6H8NO+ 1 110.06 0.83
  115.0541 C9H7+ 1 115.0542 -0.74
  117.0573 C8H7N+ 1 117.0573 0.08
  117.0699 C9H9+ 1 117.0699 0.45
  118.0652 C8H8N+ 1 118.0651 0.69
  119.0731 C8H9N+ 1 119.073 1.36
  120.0808 C8H10N+ 1 120.0808 0.12
  121.0885 C8H11N+ 1 121.0886 -0.73
  131.0729 C9H9N+ 1 131.073 -0.66
  132.0808 C9H10N+ 1 132.0808 0.29
  133.0886 C9H11N+ 1 133.0886 0.08
  134.0964 C9H12N+ 1 134.0964 0.1
  135.1043 C9H13N+ 1 135.1043 0.01
  136.1121 C9H14N+ 1 136.1121 0.25
  145.0884 C10H11N+ 1 145.0886 -1.08
  146.0965 C10H12N+ 1 146.0964 0.3
  147.1042 C10H13N+ 1 147.1043 -0.1
  151.0993 C9H13NO+ 1 151.0992 1.05
  152.1069 C9H14NO+ 1 152.107 -0.54
  160.1118 C11H14N+ 1 160.1121 -1.56
  162.1277 C11H16N+ 1 162.1277 0.1
  180.1382 C11H18NO+ 1 180.1383 -0.26
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0384 47333.2 3
  79.0542 45005.7 3
  91.0543 529868 37
  92.0621 104792.4 7
  93.0573 173719.3 12
  93.0699 210455.8 14
  94.0652 15494.3 1
  95.0491 31438.3 2
  104.0496 20130.4 1
  105.0698 81787.9 5
  106.0652 495815.4 34
  107.073 798404.7 55
  108.0808 531667.8 37
  109.0648 69120.8 4
  110.0601 44729.6 3
  115.0541 92032.2 6
  117.0573 70811.4 4
  117.0699 118619.4 8
  118.0652 567041.9 39
  119.0731 1008942.9 70
  120.0808 14268737 999
  121.0885 288124 20
  131.0729 33345 2
  132.0808 1216589.9 85
  133.0886 293581.2 20
  134.0964 2207186.5 154
  135.1043 1075676.9 75
  136.1121 352613.6 24
  145.0884 16701.8 1
  146.0965 53610.9 3
  147.1042 151277.3 10
  151.0993 133175.6 9
  152.1069 69335.3 4
  160.1118 47093.5 3
  162.1277 198912.1 13
  180.1382 51081.4 3
//