ACCESSION: MSBNK-LCSB-LU014206
RECORD_TITLE: 2,2`-[(4-Methylphenyl)imino]diethanol; 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 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 4749
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4747
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 16119430.375
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$SPLASH: splash10-00di-1900000000-c1150692f8eee30f3ea4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.8
  65.0385 C5H5+ 1 65.0386 -0.88
  77.0385 C6H5+ 1 77.0386 -0.44
  79.0542 C6H7+ 1 79.0542 -0.74
  80.0494 C5H6N+ 1 80.0495 -1.26
  91.0542 C7H7+ 1 91.0542 -0.16
  92.062 C7H8+ 1 92.0621 -0.12
  93.0573 C6H7N+ 1 93.0573 0.18
  93.0699 C7H9+ 1 93.0699 0.07
  94.0651 C6H8N+ 1 94.0651 -0.28
  95.0491 C6H7O+ 1 95.0491 -0.43
  103.0543 C8H7+ 1 103.0542 0.36
  104.0495 C7H6N+ 1 104.0495 0.65
  105.0699 C8H9+ 1 105.0699 0.15
  106.0651 C7H8N+ 1 106.0651 0
  107.0729 C7H9N+ 1 107.073 -0.03
  107.0853 C8H11+ 1 107.0855 -1.84
  108.0807 C7H10N+ 1 108.0808 -0.34
  109.0648 C7H9O+ 1 109.0648 0.03
  115.0542 C9H7+ 1 115.0542 -0.11
  116.0619 C9H8+ 1 116.0621 -1.19
  117.0573 C8H7N+ 1 117.0573 0.12
  117.0699 C9H9+ 1 117.0699 0.1
  118.0652 C8H8N+ 1 118.0651 0.28
  119.073 C8H9N+ 1 119.073 0.83
  120.0807 C8H10N+ 1 120.0808 -0.48
  128.0618 C10H8+ 1 128.0621 -2.04
  130.0651 C9H8N+ 1 130.0651 -0.17
  131.0729 C9H9N+ 1 131.073 -0.14
  132.0808 C9H10N+ 1 132.0808 -0.12
  133.0885 C9H11N+ 1 133.0886 -0.43
  134.0964 C9H12N+ 1 134.0964 -0.52
  143.0729 C10H9N+ 1 143.073 -0.2
  144.0807 C10H10N+ 1 144.0808 -0.29
  145.0885 C10H11N+ 1 145.0886 -0.58
  146.0962 C10H12N+ 1 146.0964 -1.39
  151.0994 C9H13NO+ 1 151.0992 1.24
  158.0966 C11H12N+ 1 158.0964 1.17
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  53.0386 21265 2
  65.0385 131422 15
  77.0385 13206 1
  79.0542 120841.2 14
  80.0494 13330.8 1
  91.0542 1251279.5 149
  92.062 282037 33
  93.0573 158901 18
  93.0699 303096.4 36
  94.0651 13343.2 1
  95.0491 77834.7 9
  103.0543 36372.1 4
  104.0495 60816.5 7
  105.0699 137990.6 16
  106.0651 345632.6 41
  107.0729 481867.6 57
  107.0853 36929.2 4
  108.0807 110620.6 13
  109.0648 111469.6 13
  115.0542 177488.1 21
  116.0619 10128.8 1
  117.0573 213972.1 25
  117.0699 115382 13
  118.0652 1157453.6 137
  119.073 1065931.2 127
  120.0807 8384668.5 999
  128.0618 15249.1 1
  130.0651 107315.1 12
  131.0729 34351.9 4
  132.0808 1150765.8 137
  133.0885 308995 36
  134.0964 851078 101
  143.0729 10595.1 1
  144.0807 115699.2 13
  145.0885 29473.8 3
  146.0962 25121.1 2
  151.0994 19413.1 2
  158.0966 10025.3 1
//