ACCESSION: MSBNK-LCSB-LU054806
RECORD_TITLE: 2-(N-Ethyl-m-toluidino)ethanol; LC-ESI-QFT; MS2; CE: 90; 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 5311
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5309
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 30518623.4375
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$SPLASH: splash10-00di-1900000000-d2eea7324718f4d04135
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.23
  65.0385 C5H5+ 1 65.0386 -1.31
  77.0386 C6H5+ 1 77.0386 -0.33
  79.0541 C6H7+ 1 79.0542 -1.17
  80.0495 C5H6N+ 1 80.0495 -0.02
  91.0542 C7H7+ 1 91.0542 0.18
  92.0495 C6H6N+ 1 92.0495 0.23
  92.062 C7H8+ 1 92.0621 -0.13
  93.0573 C6H7N+ 1 93.0573 0.42
  93.0699 C7H9+ 1 93.0699 0.3
  94.0652 C6H8N+ 1 94.0651 0.68
  95.0491 C6H7O+ 1 95.0491 -0.06
  103.0542 C8H7+ 1 103.0542 0.22
  104.0496 C7H6N+ 1 104.0495 1.52
  105.0574 C7H7N+ 1 105.0573 0.67
  105.0699 C8H9+ 1 105.0699 0.14
  106.0651 C7H8N+ 1 106.0651 0.2
  107.0729 C7H9N+ 1 107.073 -0.05
  108.0808 C7H10N+ 1 108.0808 -0.01
  109.0649 C7H9O+ 1 109.0648 0.63
  110.0601 C6H8NO+ 1 110.06 0.9
  115.0543 C9H7+ 1 115.0542 0.38
  117.0573 C8H7N+ 1 117.0573 0.14
  117.0699 C9H9+ 1 117.0699 0.51
  118.0652 C8H8N+ 1 118.0651 0.57
  119.0731 C8H9N+ 1 119.073 1.17
  120.0808 C8H10N+ 1 120.0808 -0.14
  121.0885 C8H11N+ 1 121.0886 -1.05
  130.0653 C9H8N+ 1 130.0651 1.19
  131.0729 C9H9N+ 1 131.073 -0.08
  132.0808 C9H10N+ 1 132.0808 -0.06
  133.0885 C9H11N+ 1 133.0886 -0.5
  134.0964 C9H12N+ 1 134.0964 -0.24
  135.1042 C9H13N+ 1 135.1043 -0.33
  136.112 C9H14N+ 1 136.1121 -0.42
  146.0964 C10H12N+ 1 146.0964 -0.22
  147.1041 C10H13N+ 1 147.1043 -0.93
  151.0993 C9H13NO+ 1 151.0992 1.05
  162.1275 C11H16N+ 1 162.1277 -1.13
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  53.0387 26763.2 1
  65.0385 167544.5 10
  77.0386 18518.1 1
  79.0541 93313.6 6
  80.0495 19978.3 1
  91.0542 1467907.6 94
  92.0495 32028.4 2
  92.062 327548.1 21
  93.0573 311832.3 20
  93.0699 496498.5 31
  94.0652 23381.5 1
  95.0491 83264.5 5
  103.0542 54831.3 3
  104.0496 49559.5 3
  105.0574 21287.9 1
  105.0699 112424.7 7
  106.0651 840503.1 54
  107.0729 903519.9 58
  108.0808 359046.1 23
  109.0649 182547 11
  110.0601 24495.5 1
  115.0543 134254.6 8
  117.0573 135053.4 8
  117.0699 88941.4 5
  118.0652 1067254.9 68
  119.0731 882209 56
  120.0808 15523349 999
  121.0885 195137.6 12
  130.0653 21230.4 1
  131.0729 37726.6 2
  132.0808 1036045.1 66
  133.0885 127431.1 8
  134.0964 971377.7 62
  135.1042 228475 14
  136.112 98940.8 6
  146.0964 49576.8 3
  147.1041 39793.6 2
  151.0993 21388.8 1
  162.1275 23221.2 1
//