ACCESSION: MSBNK-LCSB-LU014203
RECORD_TITLE: 2,2`-[(4-Methylphenyl)imino]diethanol; 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 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 4776
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4775
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 19869012.5
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$SPLASH: splash10-001i-0900000000-3d3de895a197625fe2ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.35
  77.0385 C6H5+ 1 77.0386 -1.33
  91.054 C7H7+ 1 91.0542 -2.76
  92.0621 C7H8+ 1 92.0621 0.37
  93.0573 C6H7N+ 1 93.0573 -0.23
  93.0699 C7H9+ 1 93.0699 -0.17
  105.0698 C8H9+ 1 105.0699 -0.58
  106.065 C7H8N+ 1 106.0651 -1.01
  107.0729 C7H9N+ 1 107.073 -0.03
  107.0855 C8H11+ 1 107.0855 -0.7
  108.0808 C7H10N+ 1 108.0808 -0.2
  109.0646 C7H9O+ 1 109.0648 -1.3
  115.0544 C9H7+ 1 115.0542 1.08
  117.0572 C8H7N+ 1 117.0573 -0.73
  117.0698 C9H9+ 1 117.0699 -0.56
  118.0651 C8H8N+ 1 118.0651 -0.56
  119.073 C8H9N+ 1 119.073 0.38
  120.0808 C8H10N+ 1 120.0808 -0.16
  128.062 C10H8+ 1 128.0621 -0.73
  130.0653 C9H8N+ 1 130.0651 1.12
  131.073 C9H9N+ 1 131.073 0.55
  132.0808 C9H10N+ 1 132.0808 0.35
  133.0886 C9H11N+ 1 133.0886 0.26
  134.0963 C9H12N+ 1 134.0964 -0.63
  135.1041 C9H13N+ 1 135.1043 -1.39
  143.0856 C11H11+ 1 143.0855 0.42
  144.0808 C10H10N+ 1 144.0808 0.14
  145.0886 C10H11N+ 1 145.0886 -0.16
  147.1042 C10H13N+ 1 147.1043 -0.33
  148.112 C10H14N+ 1 148.1121 -0.71
  149.0833 C9H11NO+ 1 149.0835 -1.35
  150.0913 C9H12NO+ 1 150.0913 -0.2
  151.0991 C9H13NO+ 1 151.0992 -0.18
  152.1069 C9H14NO+ 1 152.107 -0.45
  158.0963 C11H12N+ 1 158.0964 -0.96
  160.1121 C11H14N+ 1 160.1121 -0.14
  163.0991 C10H13NO+ 1 163.0992 -0.67
  176.107 C11H14NO+ 1 176.107 -0.13
  178.1226 C11H16NO+ 1 178.1226 -0.35
  196.1332 C11H18NO2+ 1 196.1332 -0.16
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  65.0385 7954.3 1
  77.0385 5594 1
  91.054 51254.7 10
  92.0621 5081.6 1
  93.0573 8030.3 1
  93.0699 45479 9
  105.0698 25909.7 5
  106.065 30686.3 6
  107.0729 161090.5 33
  107.0855 11818.8 2
  108.0808 164910.1 34
  109.0646 7225.5 1
  115.0544 11132.9 2
  117.0572 29534.6 6
  117.0698 42845.2 8
  118.0651 144557.9 30
  119.073 327218.6 68
  120.0808 3110377.8 649
  128.062 8488.1 1
  130.0653 20762.3 4
  131.073 50309 10
  132.0808 538369.4 112
  133.0886 2228874.5 465
  134.0963 4782516 999
  135.1041 80178.2 16
  143.0856 12011.8 2
  144.0808 42508.6 8
  145.0886 204422.3 42
  147.1042 7568.7 1
  148.112 6894.4 1
  149.0833 5742.3 1
  150.0913 56621.6 11
  151.0991 2725228.5 569
  152.1069 743826.2 155
  158.0963 21972.3 4
  160.1121 812492.4 169
  163.0991 35416.1 7
  176.107 6275.3 1
  178.1226 2714467 567
  196.1332 2735199.8 571
//