ACCESSION: MSBNK-LCSB-LU054803
RECORD_TITLE: 2-(N-Ethyl-m-toluidino)ethanol; LC-ESI-QFT; MS2; CE: 45; 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 5357
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5356
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 32412432.3125
MS$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$SPLASH: splash10-001r-0900000000-d612a04a8311afd3f8a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.054 C7H7+ 1 91.0542 -2.41
93.0573 C6H7N+ 1 93.0573 0.5
93.07 C7H9+ 1 93.0699 1.21
105.0699 C8H9+ 1 105.0699 0.21
106.0649 C7H8N+ 1 106.0651 -2.17
107.0729 C7H9N+ 1 107.073 -0.48
108.0807 C7H10N+ 1 108.0808 -0.51
110.06 C6H8NO+ 1 110.06 -0.35
117.0698 C9H9+ 1 117.0699 -0.34
118.0651 C8H8N+ 1 118.0651 -0.34
119.0729 C8H9N+ 1 119.073 -0.24
120.0807 C8H10N+ 1 120.0808 -0.33
121.0885 C8H11N+ 1 121.0886 -0.86
132.0808 C9H10N+ 1 132.0808 -0.06
133.0886 C9H11N+ 1 133.0886 -0.15
134.0964 C9H12N+ 1 134.0964 -0.36
135.1041 C9H13N+ 1 135.1043 -0.78
136.112 C9H14N+ 1 136.1121 -0.53
138.0911 C8H12NO+ 1 138.0913 -1.64
146.0965 C10H12N+ 1 146.0964 0.19
147.1042 C10H13N+ 1 147.1043 -0.51
150.0913 C9H12NO+ 1 150.0913 -0.39
151.0991 C9H13NO+ 1 151.0992 -0.26
152.1069 C9H14NO+ 1 152.107 -0.54
160.1121 C11H14N+ 1 160.1121 -0.04
162.1276 C11H16N+ 1 162.1277 -0.56
180.1382 C11H18NO+ 1 180.1383 -0.52
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
91.054 40967.2 8
93.0573 16788.3 3
93.07 40905.8 8
105.0699 17126.9 3
106.0649 37464.6 7
107.0729 168898.5 35
108.0807 423201.2 88
110.06 35346.1 7
117.0698 22813.4 4
118.0651 35248.4 7
119.0729 206569.9 42
120.0807 3671171.5 763
121.0885 95146.1 19
132.0808 376103 78
133.0886 342988.6 71
134.0964 2856377.8 594
135.1041 3398127.2 707
136.112 1597557.2 332
138.0911 29865.1 6
146.0965 19041.7 3
147.1042 720079 149
150.0913 23764.8 4
151.0991 1554047.8 323
152.1069 1319224.1 274
160.1121 173041.1 36
162.1276 2958718 615
180.1382 4801185.5 999
//