ACCESSION: MSBNK-LCSB-LU014202
RECORD_TITLE: 2,2`-[(4-Methylphenyl)imino]diethanol; 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 142
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4785
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4783
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2,2'-[(4-Methylphenyl)imino]diethanol
CH$NAME: N,N-Bis(2-hydroxyethyl)-p-toluidine
CH$NAME: 2-[N-(2-hydroxyethyl)-4-methylanilino]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₇NO₂
CH$EXACT_MASS: 195.1259
CH$SMILES: CC1=CC=C(C=C1)N(CCO)CCO
CH$IUPAC: InChI=1S/C11H17NO2/c1-10-2-4-11(5-3-10)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3
CH$LINK: CAS 3077-12-1
CH$LINK: PUBCHEM CID:76497
CH$LINK: INCHIKEY JUVSRZCUMWZBFK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68967

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 9.123 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 196.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21367139.34375
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$SPLASH: splash10-0002-0900000000-ab946050d57015bdde2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0729 C7H9N+ 1 107.073 -0.81
  108.0806 C7H10N+ 1 108.0808 -1.33
  118.0649 C8H8N+ 1 118.0651 -1.98
  119.073 C8H9N+ 1 119.073 0.25
  120.0806 C8H10N+ 1 120.0808 -1.69
  132.0807 C9H10N+ 1 132.0808 -0.35
  133.0885 C9H11N+ 1 133.0886 -0.55
  134.0963 C9H12N+ 1 134.0964 -0.74
  135.1041 C9H13N+ 1 135.1043 -1.39
  145.0885 C10H11N+ 1 145.0886 -1
  150.0914 C9H12NO+ 1 150.0913 0.41
  151.0991 C9H13NO+ 1 151.0992 -0.48
  152.1069 C9H14NO+ 1 152.107 -0.55
  160.112 C11H14N+ 1 160.1121 -0.33
  163.0986 C10H13NO+ 1 163.0992 -3.29
  178.1225 C11H16NO+ 1 178.1226 -0.6
  196.1331 C11H18NO2+ 1 196.1332 -0.63
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  107.0729 17853.5 1
  108.0806 36037.2 2
  118.0649 20783.7 1
  119.073 27165.2 2
  120.0806 330397.5 26
  132.0807 135510.7 10
  133.0885 924666.6 74
  134.0963 1153298.2 93
  135.1041 31452.1 2
  145.0885 47864.6 3
  150.0914 31606.6 2
  151.0991 1402591.8 113
  152.1069 636154.4 51
  160.112 597975.4 48
  163.0986 24467.1 1
  178.1225 2862900.5 231
  196.1331 12372804 999
//